data_[B6As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [18.7023]
_cell_length_b [5.7770]
_cell_length_c [9.1120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [B3AsSe3]
_chemical_formula_sum '[B6 As2 Se6]'
_cell_volume [984.4960]
_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  4  0.0397  0.1995  0.2159  1
  B  B1  2  0.0000  0.0000  0.8027  1
  As  As2  2  0.0000  0.0000  0.3784  1
  Se  Se3  4  0.0990  0.0283  0.7132  1
  Se  Se4  2  0.0000  0.0000  0.0453  1
]