data_[Cr1Cu1Se3]
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 [Pm]
_cell_length_a [6.1438]
_cell_length_b [3.4532]
_cell_length_c [18.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrCuSe3]
_chemical_formula_sum '[Cr1 Cu1 Se3]'
_cell_volume [390.6067]
_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
[
  Cr  Cr0  1  0.5887  0.5000  0.4861  1
  Cu  Cu1  1  0.2378  0.0000  0.5118  1
  Se  Se2  1  0.3822  0.5000  0.5893  1
  Se  Se3  1  0.4426  0.0000  0.4040  1
  Se  Se4  1  0.8527  0.0000  0.5088  1
]