data_MnRe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   132.62
_cell_angle_beta   132.62
_cell_angle_gamma   69.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRe2Ir
_chemical_formula_sum   'Mn1 Re2 Ir1'
_cell_volume   56.1
_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  Mn1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.9  0.94  1.0
  Re  Re3  1  0.9  0.0  0.94  1.0
  Ir  Ir0  1  0.0  0.0  0.89  1.0

data_MnRe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   124.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnRe2Ir
_chemical_formula_sum   'Mn2 Re4 Ir2'
_cell_volume   112.2
_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  0.0  1.0
  Re  Re1  4  0.05  0.05  0.05  1.0
  Ir  Ir2  2  0.0  0.0  0.89  1.0

Mn Re Re Ir