44 lines
1.3 KiBLFS
Plaintext
44 lines
1.3 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 5.39682380
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_cell_length_b 5.39682380
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_cell_length_c 5.39682380
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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 'Fe4 S8'
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_cell_volume 157.18630942
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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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Fe4+ 4.0
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S2- -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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Fe4+ Fe0 1 0.00000000 0.50000000 0.50000000 1
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Fe4+ Fe1 1 0.50000000 0.50000000 0.00000000 1
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Fe4+ Fe2 1 0.50000000 0.00000000 0.50000000 1
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Fe4+ Fe3 1 0.00000000 0.00000000 0.00000000 1
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S2- S4 1 0.38538014 0.11461986 0.88538014 1
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S2- S5 1 0.11461986 0.88538014 0.38538014 1
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S2- S6 1 0.88538014 0.38538014 0.11461986 1
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S2- S7 1 0.61461986 0.61461986 0.61461986 1
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S2- S8 1 0.38538014 0.38538014 0.38538014 1
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S2- S9 1 0.11461986 0.61461986 0.88538014 1
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S2- S10 1 0.88538014 0.11461986 0.61461986 1
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S2- S11 1 0.61461986 0.88538014 0.11461986 1
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