data_[Cu4B4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1578]
_cell_length_b [7.3136]
_cell_length_c [4.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuBSe2]
_chemical_formula_sum '[Cu4 B4 Se8]'
_cell_volume [303.3131]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  4  0.2500  0.2500  0.5000  1.0
  B  B1  4  0.0386  0.5000  0.8294  1.0
  Se  Se2  4  0.0000  0.2812  0.5000  1.0
  Se  Se3  4  0.2431  0.5000  0.8745  1.0
]