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[ÇóÖú] ÇóÖúCu2+1OµÄCIFÎļþ(PDF: 05-0667) ÒÑÓÐ1È˲ÎÓë

ÇóÖúCu2+1OµÄCIFÎļþ(PDF: 05-0667)
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# generated using pymatgen
data_Cu2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28781300
_cell_length_b   4.28781300
_cell_length_c   4.28781300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2O
_chemical_formula_sum   'Cu4 O2'
_cell_volume   78.83290125
_cell_formula_units_Z   2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu  Cu0  1  0.25000000  0.25000000  0.75000000  1
  Cu  Cu1  1  0.75000000  0.25000000  0.25000000  1
  Cu  Cu2  1  0.25000000  0.75000000  0.25000000  1
  Cu  Cu3  1  0.75000000  0.75000000  0.75000000  1
  O  O4  1  0.50000000  0.50000000  0.50000000  1
  O  O5  1  0.00000000  0.00000000  0.00000000  1
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