data_[Ca1Cr1Cu3Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P-43m]
_cell_length_a [5.9446]
_cell_length_b [5.9446]
_cell_length_c [5.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [CaCrCu3Se4]
_chemical_formula_sum '[Ca1 Cr1 Cu3 Se4]'
_cell_volume [210.0669]
_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
[
  Ca  Ca0  1  0.5000  0.5000  0.5000  1
  Cr  Cr1  1  0.0000  0.0000  0.0000  1
  Cu  Cu2  3  0.0000  0.0000  0.5000  1
  Se  Se3  4  0.2310  0.2310  0.2310  1
]