data_[Cr8Cu6Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.4466]
_cell_length_b [7.5012]
_cell_length_c [10.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cr4Cu3Se8]
_chemical_formula_sum '[Cr8 Cu6 Se16]'
_cell_volume [593.9948]
_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  4  0.0000  0.2400  0.0091  1.0
  Cr  Cr1  4  0.2407  0.5000  0.2543  1.0
  Cu  Cu2  2  0.0000  0.0000  0.3747  1.0
  Cu  Cu3  2  0.0000  0.5000  0.6186  1.0
  Cu  Cu4  2  0.0000  0.5000  0.8514  1.0
  Se  Se5  4  0.0000  0.2208  0.7508  1.0
  Se  Se6  4  0.0000  0.2635  0.2445  1.0
  Se  Se7  4  0.2350  0.0000  0.9919  1.0
  Se  Se8  4  0.2383  0.5000  0.0122  1.0
]