data_[Bi8C4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.8942]
_cell_length_b [6.8942]
_cell_length_c [8.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Bi2CSe]
_chemical_formula_sum '[Bi8 C4 Se4]'
_cell_volume [416.7873]
_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
[
  Bi  Bi0  8  0.1798  0.7500  0.6250  1
  Se  Se1  4  0.0000  0.0000  0.0000  1
  C  C2  4  0.0000  0.0000  0.5000  1
]