data_[In6B2Se6]
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 [5.6000]
_cell_length_b [10.1585]
_cell_length_c [6.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In3BSe3]
_chemical_formula_sum '[In6 B2 Se6]'
_cell_volume [389.4378]
_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  4  0.2217  0.5528  0.8345  1
  In  In1  2  0.3257  0.2500  0.4948  1
  B  B2  2  0.1087  0.7500  0.2407  1
  Se  Se3  4  0.2566  0.5813  0.3295  1
  Se  Se4  2  0.1829  0.2500  0.9494  1
]