data_[Cu2Mo4Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.7954]
_cell_length_b [4.5644]
_cell_length_c [9.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CuMo2Cl]
_chemical_formula_sum '[Cu2 Mo4 Cl2]'
_cell_volume [119.4427]
_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  2  0.0000  0.5000  0.2443  1
  Mo  Mo1  2  0.0000  0.0000  0.9938  1
  Mo  Mo2  2  0.0000  0.5000  0.7739  1
  Cl  Cl3  2  0.0000  0.0000  0.4880  1
]