data_[Mg4Ir4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4606]
_cell_length_b [3.1695]
_cell_length_c [8.6461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgIrBr]
_chemical_formula_sum '[Mg4 Ir4 Br4]'
_cell_volume [231.8556]
_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
[
  Mg  Mg0  4  0.0682  0.7500  0.1631  1
  Ir  Ir1  4  0.1936  0.7500  0.8321  1
  Br  Br2  4  0.1729  0.7500  0.5455  1
]