data_[B2Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5089]
_cell_length_b [7.0031]
_cell_length_c [7.1127]
_cell_angle_alpha [97.3927]
_cell_angle_beta [113.5365]
_cell_angle_gamma [104.6068]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BPbSe3]
_chemical_formula_sum '[B2 Pb2 Se6]'
_cell_volume [277.8527]
_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
[
  B  B0  1  0.4348  0.8182  0.7813  1.0
  B  B1  1  0.9112  0.7493  0.8092  1.0
  Pb  Pb2  1  0.0384  0.0009  0.3216  1.0
  Pb  Pb3  1  0.5666  0.4401  0.0110  1.0
  Se  Se4  1  0.0370  0.6438  0.0809  1.0
  Se  Se5  1  0.0620  0.6838  0.6101  1.0
  Se  Se6  1  0.5388  0.8723  0.1020  1.0
  Se  Se7  1  0.5443  0.6010  0.6487  1.0
  Se  Se8  1  0.5831  0.0805  0.7056  1.0
  Se  Se9  1  0.9810  0.0683  0.8876  1.0
]