data_Fe2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.82
_cell_angle_alpha   101.48
_cell_angle_beta   101.48
_cell_angle_gamma   36.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2IrBr
_chemical_formula_sum   'Fe2 Ir1 Br1'
_cell_volume   63.27
_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  0.54  0.0  0.45  1.0
  Fe  Fe2  1  0.51  0.0  0.26  1.0
  Ir  Ir3  1  0.02  0.0  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Fe2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.76
_cell_length_c   4.82
_cell_angle_alpha   101.48
_cell_angle_beta   90.0
_cell_angle_gamma   108.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2IrBr
_chemical_formula_sum   'Fe2 Ir1 Br1'
_cell_volume   63.27
_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  0.46  0.55  1.0
  Fe  Fe1  1  0.0  0.49  0.74  1.0
  Ir  Ir2  1  0.0  0.98  0.64  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Fe Fe Ir Br