data_IrBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   11.09
_cell_length_c   26.74
_cell_angle_alpha   90.0
_cell_angle_beta   94.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBr3
_chemical_formula_sum   'Ir4 Br12'
_cell_volume   1893.88
_cell_formula_units_Z   4
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
  Ir  Ir0  1  0.91  0.98  0.16  1.0
  Ir  Ir1  1  0.91  0.64  0.16  1.0
  Ir  Ir2  1  0.41  0.48  0.16  1.0
  Ir  Ir3  1  0.41  0.14  0.16  1.0
  Br  Br4  1  0.1  0.49  0.22  1.0
  Br  Br5  1  0.1  0.14  0.22  1.0
  Br  Br6  1  0.07  0.81  0.22  1.0
  Br  Br7  1  0.6  0.99  0.22  1.0
  Br  Br8  1  0.6  0.64  0.22  1.0
  Br  Br9  1  0.57  0.31  0.22  1.0
  Br  Br10  1  0.24  0.31  0.11  1.0
  Br  Br11  1  0.21  0.99  0.11  1.0
  Br  Br12  1  0.21  0.64  0.11  1.0
  Br  Br13  1  0.74  0.81  0.11  1.0
  Br  Br14  1  0.71  0.49  0.11  1.0
  Br  Br15  1  0.71  0.14  0.11  1.0

Br Br Br Br Br Br Ir Ir 0 7 o - o 0 6 o o o 1 6 o + o 1 7 - o o 2 7 o o o 2 6 + o o 3 7 - o o 3 6 o o o 4 6 + o o 4 7 o - o 5 7 o o o 5 6 o + o 
data_IrBr3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.4
_cell_length_b   11.09
_cell_length_c   26.74
_cell_angle_alpha   90.0
_cell_angle_beta   94.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   IrBr3
_chemical_formula_sum   'Ir4 Br12'
_cell_volume   1893.88
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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
  Ir  Ir0  4  0.0  0.17  0.0  1.0
  Br  Br1  8  0.19  0.33  0.05  1.0
  Br  Br2  4  0.17  0.0  0.05  1.0
