data_[Cu12Mo4S4O36]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5437]
_cell_length_b [6.8797]
_cell_length_c [13.7258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3MoSO9]
_chemical_formula_sum '[Cu12 Mo4 S4 O36]'
_cell_volume [712.3428]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.0000  1
  Cu  Cu1  4  0.1566  0.2500  0.8410  1
  Cu  Cu2  4  0.1737  0.7500  0.5536  1
  Mo  Mo3  4  0.2475  0.2500  0.3147  1
  S  S4  4  0.1677  0.2500  0.6002  1
  O  O5  8  0.1296  0.5308  0.8485  1
  O  O6  8  0.2426  0.0741  0.5503  1
  O  O7  4  0.0281  0.7500  0.4095  1
  O  O8  4  0.0390  0.2500  0.3753  1
  O  O9  4  0.1038  0.2500  0.9818  1
  O  O10  4  0.2012  0.2500  0.1888  1
  O  O11  4  0.2256  0.2500  0.7035  1
]