data_[Ba3Se1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.8172]
_cell_length_b [10.1416]
_cell_length_c [18.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba3SeBr4]
_chemical_formula_sum '[Ba3 Se1 Br4]'
_cell_volume [1641.3125]
_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  2  0.6871  0.2728  0.4764  1
  Ba  Ba1  1  0.2430  0.5000  0.5426  1
  Se  Se2  1  0.9019  0.5000  0.5132  1
  Br  Br3  2  0.4184  0.2433  0.5861  1
  Br  Br4  1  0.4732  0.5000  0.4034  1
  Br  Br5  1  0.8037  0.0000  0.4158  1
]