data_MnIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIr2Br
_chemical_formula_sum   'Mn1 Ir2 Br1'
_cell_volume   64.07
_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
  Mn  Mn3  1  0.0  0.0  0.9  1.0
  Ir  Ir1  1  0.0  0.0  0.3  1.0
  Ir  Ir2  1  0.38  0.0  0.97  1.0
  Br  Br0  1  0.38  0.0  0.82  1.0

data_MnIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.78
_cell_length_b   4.8
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnIr2Br
_chemical_formula_sum   'Mn2 Ir4 Br2'
_cell_volume   128.15
_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
  Mn  Mn0  2  0.0  0.0  0.1  1.0
  Ir  Ir1  2  0.0  0.0  0.7  1.0
  Ir  Ir2  2  0.12  0.5  0.03  1.0
  Br  Br3  2  0.12  0.5  0.18  1.0

Mn Ir Ir Br
Mn Ir Ir Br 0 3 o o o 0 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 