52 lines
1.7 KiBLFS
Plaintext
52 lines
1.7 KiBLFS
Plaintext
# generated using pymatgen
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data_CF4
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 8.25841720
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_cell_length_b 4.18288050
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_cell_length_c 8.21849424
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 120.06854105
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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 CF4
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_chemical_formula_sum 'C4 F16'
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_cell_volume 245.69413922
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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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C4+ 4.0
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F- -1.0
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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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C4+ C0 1 0.00000000 0.93013234 0.75000000 1
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C4+ C1 1 0.50000000 0.56986766 0.25000000 1
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C4+ C2 1 0.50000000 0.43013234 0.75000000 1
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C4+ C3 1 0.00000000 0.06986766 0.25000000 1
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F- F4 1 0.85170198 0.11380097 0.70571601 1
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F- F5 1 0.64829802 0.61380097 0.79428399 1
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F- F6 1 0.64829802 0.38619903 0.29428399 1
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F- F7 1 0.85170198 0.88619903 0.20571601 1
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F- F8 1 0.53495391 0.75418635 0.39652171 1
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F- F9 1 0.46504609 0.75418635 0.10347829 1
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F- F10 1 0.96504609 0.74581365 0.60347829 1
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F- F11 1 0.03495391 0.74581365 0.89652171 1
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F- F12 1 0.35170198 0.61380097 0.70571601 1
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F- F13 1 0.14829802 0.11380097 0.79428399 1
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F- F14 1 0.14829802 0.88619903 0.29428399 1
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F- F15 1 0.35170198 0.38619903 0.20571601 1
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F- F16 1 0.03495391 0.25418635 0.39652171 1
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F- F17 1 0.96504609 0.25418635 0.10347829 1
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F- F18 1 0.46504609 0.24581365 0.60347829 1
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F- F19 1 0.53495392 0.24581365 0.89652171 1
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