data_MnReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.65
_cell_angle_alpha   99.68
_cell_angle_beta   99.68
_cell_angle_gamma   33.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnReIr2
_chemical_formula_sum   'Mn1 Re1 Ir2'
_cell_volume   55.3
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.07  0.0  0.29  1.0
  Ir  Ir0  1  0.64  0.0  0.46  1.0
  Ir  Ir1  1  0.49  0.0  0.12  1.0

data_MnReIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.65
_cell_length_c   4.67
_cell_angle_alpha   99.68
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnReIr2
_chemical_formula_sum   'Mn1 Re1 Ir2'
_cell_volume   55.3
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.29  0.07  1.0
  Ir  Ir2  1  0.0  0.12  0.49  1.0
  Ir  Ir3  1  0.0  0.46  0.64  1.0

Mn Re Ir Ir
Mn Re Ir Ir 0 1 o o o 2 3 o o o 