data_BaInBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInBr
_chemical_formula_sum   'Ba1 In1 Br1'
_cell_volume   115.03
_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  0.75  0.59  0.34  1.0
  In  In2  1  0.0  0.17  0.51  1.0
  Br  Br1  1  0.0  0.0  0.56  1.0

data_BaInBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInBr
_chemical_formula_sum   'Ba1 In1 Br1'
_cell_volume   115.03
_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  0.34  0.75  0.59  1.0
  In  In1  1  0.51  0.0  0.17  1.0
  Br  Br2  1  0.56  0.0  0.0  1.0

Ba In Br