data_CoIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   18.17
_cell_angle_beta   18.17
_cell_angle_gamma   18.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoIr2Br
_chemical_formula_sum   'Co1 Ir2 Br1'
_cell_volume   61.39
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.64  1.0
  Ir  Ir3  1  0.0  0.0  0.84  1.0
  Br  Br0  1  0.0  0.0  0.24  1.0

data_CoIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   2.83
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoIr2Br
_chemical_formula_sum   'Co2 Ir4 Br2'
_cell_volume   122.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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
  Co  Co0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.16  1.0
  Ir  Ir2  2  0.0  0.0  0.36  1.0
  Br  Br3  2  0.0  0.0  0.76  1.0

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