data_[K1Cu2Mo1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P-1]
_cell_length_a [6.1370]
_cell_length_b [6.9227]
_cell_length_c [8.3297]
_cell_angle_alpha [70.7263]
_cell_angle_beta [83.3387]
_cell_angle_gamma [87.0851]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu2MoCl8]
_chemical_formula_sum '[K1 Cu2 Mo1 Cl8]'
_cell_volume [331.7638]
_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
[
  K  K0  1  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  2  0.4686  0.0321  0.3219  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1098  0.9834  0.2743  1.0
  Cl  Cl4  2  0.1567  0.3264  0.8756  1.0
  Cl  Cl5  2  0.3374  0.8413  0.9370  1.0
  Cl  Cl6  2  0.4601  0.2669  0.4652  1.0
]