data_CaIrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrBr
_chemical_formula_sum   'Ca1 Ir1 Br1'
_cell_volume   69.87
_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
  Ca  Ca1  1  0.0  0.0  0.33  1.0
  Ir  Ir2  1  0.69  0.97  0.51  1.0
  Br  Br0  1  1.0  0.95  0.25  1.0

data_CaIrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrBr
_chemical_formula_sum   'Ca1 Ir1 Br1'
_cell_volume   69.87
_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
  Ca  Ca0  1  0.0  0.0  0.33  1.0
  Ir  Ir1  1  0.69  0.97  0.51  1.0
  Br  Br2  1  1.0  0.95  0.25  1.0

Ca Ir Br
Ca Ir Br 0 2 - - o 0 1 - - o 