data_[Cr2Cu2P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.2690]
_cell_length_b [10.8538]
_cell_length_c [7.5637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CrCu(PSe3)2]
_chemical_formula_sum '[Cr2 Cu2 P4 Se12]'
_cell_volume [495.9161]
_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
[
  Cr  Cr0  2  0.0000  0.6675  0.0000  1.0
  Cu  Cu1  2  0.0000  0.3287  0.0000  1.0
  P  P2  4  0.0485  0.0005  0.1519  1.0
  Se  Se3  4  0.2260  0.5086  0.2237  1.0
  Se  Se4  4  0.2325  0.8236  0.2250  1.0
  Se  Se5  4  0.2423  0.6692  0.7754  1.0
]