38 lines
1.0 KiBLFS
Plaintext
38 lines
1.0 KiBLFS
Plaintext
# generated using pymatgen
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data_HgSe
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 4.42071849
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_cell_length_b 4.42071849
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_cell_length_c 9.90160453
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 120.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural HgSe
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_chemical_formula_sum 'Hg3 Se3'
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_cell_volume 167.57990030
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_cell_formula_units_Z 3
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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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Hg2+ 2.0
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Se2- -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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Hg2+ Hg0 1 0.72148553 0.72148553 0.00000000 1
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Hg2+ Hg1 1 0.27851447 0.00000000 0.66666667 1
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Hg2+ Hg2 1 0.00000000 0.27851447 0.33333333 1
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Se2- Se3 1 0.49366610 0.49366610 0.50000000 1
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Se2- Se4 1 0.50633390 0.00000000 0.16666667 1
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Se2- Se5 1 0.00000000 0.50633390 0.83333333 1
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