data_Mn2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.98
_cell_angle_alpha   96.25
_cell_angle_beta   96.25
_cell_angle_gamma   38.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrBr
_chemical_formula_sum   'Mn2 Ir1 Br1'
_cell_volume   60.54
_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  Mn2  1  0.1  0.0  0.03  1.0
  Mn  Mn3  1  0.03  0.0  0.18  1.0
  Ir  Ir1  1  0.81  0.0  0.01  1.0
  Br  Br0  1  0.71  0.0  0.19  1.0

data_Mn2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.42
_cell_length_c   4.98
_cell_angle_alpha   96.25
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrBr
_chemical_formula_sum   'Mn2 Ir1 Br1'
_cell_volume   60.54
_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  Mn0  1  0.0  0.9  0.97  1.0
  Mn  Mn1  1  0.0  0.97  0.82  1.0
  Ir  Ir2  1  0.0  0.19  0.99  1.0
  Br  Br3  1  0.0  0.29  0.81  1.0

Mn Mn Ir Br