data_BaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   3.18
_cell_angle_alpha   104.57
_cell_angle_beta   104.57
_cell_angle_gamma   124.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Br
_chemical_formula_sum   'Ba1 Ir2 Br1'
_cell_volume   88.22
_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  0.0  1.0
  Ir  Ir2  1  0.62  0.79  0.34  1.0
  Ir  Ir3  1  0.62  0.21  0.34  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.98
_cell_length_c   6.31
_cell_angle_alpha   113.22
_cell_angle_beta   104.57
_cell_angle_gamma   90.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Br
_chemical_formula_sum   'Ba1 Ir2 Br1'
_cell_volume   88.22
_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  0.95  1.0
  Ir  Ir1  1  0.13  0.79  0.41  1.0
  Ir  Ir2  1  0.55  0.21  0.83  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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