data_FeIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   128.35
_cell_angle_beta   128.35
_cell_angle_gamma   76.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr2Br
_chemical_formula_sum   'Fe1 Ir2 Br1'
_cell_volume   59.79
_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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.02  0.0  0.83  1.0
  Ir  Ir3  1  0.0  0.0  0.66  1.0
  Br  Br0  1  0.0  0.02  0.83  1.0

data_FeIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   4.64
_cell_angle_alpha   115.82
_cell_angle_beta   115.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr2Br
_chemical_formula_sum   'Fe1 Ir2 Br1'
_cell_volume   59.79
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.17  0.0  0.19  1.0
  Ir  Ir2  1  0.34  0.0  0.34  1.0
  Br  Br3  1  0.19  0.02  0.19  1.0

Fe Ir Ir Br