data_[Cu3Mo4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5531]
_cell_length_b [6.5710]
_cell_length_c [6.5794]
_cell_angle_alpha [109.4507]
_cell_angle_beta [109.4518]
_cell_angle_gamma [109.3391]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3(MoO3)4]
_chemical_formula_sum '[Cu3 Mo4 O12]'
_cell_volume [218.5560]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  1  0.5000  0.0000  0.5000  1.0
  Cu  Cu2  1  0.5000  0.5000  0.0000  1.0
  Mo  Mo3  1  0.0000  0.0000  0.5000  1.0
  Mo  Mo4  1  0.0000  0.5000  0.0000  1.0
  Mo  Mo5  1  0.5000  0.0000  0.0000  1.0
  Mo  Mo6  1  0.5000  0.5000  0.5000  1.0
  O  O7  2  0.1356  0.3066  0.8154  1.0
  O  O8  2  0.1702  0.8662  0.6788  1.0
  O  O9  2  0.1766  0.4908  0.3075  1.0
  O  O10  2  0.3145  0.1830  0.4904  1.0
  O  O11  2  0.3202  0.8248  0.1341  1.0
  O  O12  2  0.4936  0.3206  0.1901  1.0
]