38 lines
1.0 KiBLFS
Plaintext
38 lines
1.0 KiBLFS
Plaintext
# generated using pymatgen
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data_FeS2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 3.37769817
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_cell_length_b 4.42562487
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_cell_length_c 5.39652822
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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 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural FeS2
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_chemical_formula_sum 'Fe2 S4'
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_cell_volume 80.66959749
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_cell_formula_units_Z 2
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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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Fe3+ 3.0
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S1.50- -1.5
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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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Fe3+ Fe0 1 0.50000000 0.50000000 0.50000000 1
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Fe3+ Fe1 1 0.00000000 0.00000000 0.00000000 1
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S1.50- S2 1 0.50000000 0.29959281 0.87818467 1
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S1.50- S3 1 0.50000000 0.70040719 0.12181533 1
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S1.50- S4 1 0.00000000 0.20040719 0.37818467 1
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S1.50- S5 1 0.00000000 0.79959281 0.62181533 1
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