data_CrIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrBr2
_chemical_formula_sum   'Cr1 Ir1 Br2'
_cell_volume   81.07
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.29  1.0
  Br  Br0  1  0.6  0.0  0.57  1.0
  Br  Br1  1  0.6  0.0  0.0  1.0

data_CrIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.36
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrBr2
_chemical_formula_sum   'Cr1 Ir1 Br2'
_cell_volume   81.07
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.29  1.0
  Br  Br2  1  0.0  0.6  0.0  1.0
  Br  Br3  1  0.0  0.6  0.57  1.0

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