data_[Ca4Ir4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1288]
_cell_length_b [4.2901]
_cell_length_c [11.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaIrBr]
_chemical_formula_sum '[Ca4 Ir4 Br4]'
_cell_volume [347.2141]
_cell_formula_units_Z [4]
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  2  0.1941  0.5000  0.9673  1
  Ca  Ca1  2  0.3279  0.5000  0.3546  1
  Ir  Ir2  2  0.0845  0.0000  0.1610  1
  Ir  Ir3  2  0.4336  0.0000  0.1610  1
  Br  Br4  2  0.2174  0.0000  0.4982  1
  Br  Br5  2  0.4843  0.5000  0.8238  1
]