data_BaIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   5.05
_cell_angle_alpha   92.61
_cell_angle_beta   92.61
_cell_angle_gamma   38.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrBr2
_chemical_formula_sum   'Ba1 Ir1 Br2'
_cell_volume   137.61
_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  0.95  0.0  0.76  1.0
  Ir  Ir3  1  0.19  0.0  0.36  1.0
  Br  Br1  1  0.06  0.0  0.21  1.0
  Br  Br2  1  0.22  0.0  0.27  1.0

data_BaIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   5.05
_cell_length_c   6.59
_cell_angle_alpha   92.61
_cell_angle_beta   109.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrBr2
_chemical_formula_sum   'Ba1 Ir1 Br2'
_cell_volume   137.61
_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  0.0  0.76  0.95  1.0
  Ir  Ir1  1  0.0  0.36  0.19  1.0
  Br  Br2  1  0.0  0.21  0.06  1.0
  Br  Br3  1  0.0  0.27  0.22  1.0

Ba Ir Br Br
Ba Ir Br Br 0 2 + o o 0 2 + o + 0 1 + o o 1 3 o o o 1 2 o o o 2 3 o o o 