data_BaIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   140.42
_cell_angle_beta   123.49
_cell_angle_gamma   71.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrBr2
_chemical_formula_sum   'Ba1 Ir1 Br2'
_cell_volume   112.18
_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  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.87  1.0
  Br  Br1  1  0.0  0.84  0.7  1.0
  Br  Br2  1  0.03  0.0  0.17  1.0

data_BaIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   5.67
_cell_length_c   5.99
_cell_angle_alpha   118.26
_cell_angle_beta   109.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrBr2
_chemical_formula_sum   'Ba1 Ir1 Br2'
_cell_volume   112.18
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.87  0.87  1.0
  Br  Br2  1  0.0  0.17  0.14  1.0
  Br  Br3  1  0.16  0.86  0.86  1.0

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