52 lines
1.8 KiBLFS
Plaintext
52 lines
1.8 KiBLFS
Plaintext
# generated using pymatgen
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data_Al2O3
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 11.79280399
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_cell_length_b 2.90747708
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_cell_length_c 5.61515557
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 104.06324559
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Al2O3
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_chemical_formula_sum 'Al8 O12'
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_cell_volume 186.75811646
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_type_symbol
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_atom_type_oxidation_number
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Al3+ 3.0
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O2- -2.0
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Al3+ Al0 1 0.09047209 0.00000000 0.79564631 1
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Al3+ Al1 1 0.40952791 0.50000000 0.20435369 1
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Al3+ Al2 1 0.34196763 0.00000000 0.68253788 1
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Al3+ Al3 1 0.15803237 0.50000000 0.31746212 1
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Al3+ Al4 1 0.59047209 0.50000000 0.79564631 1
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Al3+ Al5 1 0.90952791 0.00000000 0.20435369 1
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Al3+ Al6 1 0.84196763 0.50000000 0.68253788 1
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Al3+ Al7 1 0.65803237 0.00000000 0.31746212 1
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O2- O8 1 0.16067884 0.00000000 0.10901396 1
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O2- O9 1 0.33932116 0.50000000 0.89098604 1
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O2- O10 1 0.49521596 0.00000000 0.25754623 1
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O2- O11 1 0.00478404 0.50000000 0.74245377 1
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O2- O12 1 0.32650925 0.50000000 0.43309489 1
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O2- O13 1 0.17349075 0.00000000 0.56690511 1
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O2- O14 1 0.66067884 0.50000000 0.10901396 1
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O2- O15 1 0.83932116 0.00000000 0.89098604 1
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O2- O16 1 0.99521596 0.50000000 0.25754623 1
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O2- O17 1 0.50478404 0.00000000 0.74245377 1
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O2- O18 1 0.82650925 0.00000000 0.43309489 1
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O2- O19 1 0.67349075 0.50000000 0.56690511 1
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