data_[Ba1Sb2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.6475]
_cell_length_b [4.5517]
_cell_length_c [6.8542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaSb2Se]
_chemical_formula_sum '[Ba1 Sb2 Se1]'
_cell_volume [138.0427]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.7425  0.5000  0.4112  1
  Sb  Sb1  1  0.0905  0.0000  0.9125  1
  Sb  Sb2  1  0.4630  0.5000  0.8601  1
  Se  Se3  1  0.2040  0.0000  0.3162  1
]