data_CaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   132.81
_cell_angle_beta   132.81
_cell_angle_gamma   68.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Br
_chemical_formula_sum   'Ca1 Ir2 Br1'
_cell_volume   73.91
_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  0.0  1.0
  Ir  Ir2  1  0.08  0.0  0.14  1.0
  Ir  Ir3  1  0.0  0.0  0.28  1.0
  Br  Br0  1  0.0  0.08  0.14  1.0

data_CaIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.19
_cell_angle_alpha   113.59
_cell_angle_beta   113.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2Br
_chemical_formula_sum   'Ca1 Ir2 Br1'
_cell_volume   73.91
_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  0.0  1.0
  Ir  Ir1  1  0.14  0.06  0.06  1.0
  Ir  Ir2  1  0.28  0.28  0.28  1.0
  Br  Br3  1  0.06  0.14  0.06  1.0

Ca Ir Ir Br