data_BaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.63
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   97.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Br
_chemical_formula_sum   'Ba1 Ir2 Br1'
_cell_volume   101.44
_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  0.55  0.81  0.91  1.0
  Ir  Ir2  1  0.19  0.81  0.82  1.0
  Ir  Ir3  1  0.39  0.0  0.45  1.0
  Br  Br1  1  0.26  0.0  0.88  1.0

data_BaIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.63
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   97.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Br
_chemical_formula_sum   'Ba1 Ir2 Br1'
_cell_volume   101.44
_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  0.55  0.81  0.91  1.0
  Ir  Ir1  1  0.19  0.81  0.82  1.0
  Ir  Ir2  1  0.39  0.0  0.45  1.0
  Br  Br3  1  0.26  0.0  0.88  1.0

Ba Ir Ir Br