data_Fe2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2IrBr
_chemical_formula_sum   'Fe2 Ir1 Br1'
_cell_volume   61.25
_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  0.97  0.97  1.0
  Fe  Fe2  1  0.97  0.0  0.97  1.0
  Ir  Ir3  1  0.97  0.97  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Fe2IrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2IrBr
_chemical_formula_sum   'Fe4 Ir2 Br2'
_cell_volume   122.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.49  0.49  0.97  1.0
  Ir  Ir1  2  0.47  0.5  -0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Fe Fe Ir Br
Fe Fe Ir Br 0 1 - + o 0 2 - o + 0 3 o + + 1 2 o - + 1 3 + o + 2 3 + + o 