data_[Cu4Mo8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2308]
_cell_length_b [4.2140]
_cell_length_c [7.9955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuMo2]
_chemical_formula_sum '[Cu4 Mo8]'
_cell_volume [176.2394]
_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  0.1413  0.2500  0.8836  1
  Mo  Mo1  4  0.1269  0.2500  0.2186  1
  Mo  Mo2  4  0.1349  0.2500  0.5504  1
]