data_[In2B2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.5870]
_cell_length_b [3.6667]
_cell_length_c [20.3486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InBSe4]
_chemical_formula_sum '[In2 B2 Se8]'
_cell_volume [939.1481]
_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
[
  In  In0  2  0.1182  0.7500  0.9726  1
  B  B1  2  0.3175  0.2500  0.8891  1
  Se  Se2  2  0.0902  0.2500  0.0671  1
  Se  Se3  2  0.1705  0.2500  0.8686  1
  Se  Se4  2  0.3353  0.7500  0.0078  1
  Se  Se5  2  0.4072  0.7500  0.9003  1
]