data_Ca2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   36.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrBr
_chemical_formula_sum   'Ca2 Ir1 Br1'
_cell_volume   95.16
_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  0.9  1.0
  Ca  Ca2  1  0.44  0.0  0.81  1.0
  Ir  Ir3  1  0.44  0.0  0.66  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_Ca2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.88
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrBr
_chemical_formula_sum   'Ca2 Ir1 Br1'
_cell_volume   95.16
_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  0.1  0.0  0.1  1.0
  Ca  Ca1  1  0.19  0.44  0.19  1.0
  Ir  Ir2  1  0.34  0.44  0.34  1.0
  Br  Br3  1  0.01  0.0  0.01  1.0

Ca Ca Ir Br