data_Mn2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.45
_cell_angle_alpha   99.86
_cell_angle_beta   99.86
_cell_angle_gamma   34.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrIr
_chemical_formula_sum   'Mn2 Cr1 Ir1'
_cell_volume   48.32
_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  0.7  0.0  0.29  1.0
  Mn  Mn3  1  0.53  0.0  0.32  1.0
  Cr  Cr0  1  0.86  0.0  0.25  1.0
  Ir  Ir1  1  0.14  0.0  0.08  1.0

data_Mn2CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.44
_cell_length_c   4.45
_cell_angle_alpha   99.86
_cell_angle_beta   90.0
_cell_angle_gamma   107.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrIr
_chemical_formula_sum   'Mn2 Cr1 Ir1'
_cell_volume   48.32
_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  0.3  0.71  1.0
  Mn  Mn1  1  0.0  0.47  0.68  1.0
  Cr  Cr2  1  0.0  0.14  0.75  1.0
  Ir  Ir3  1  0.0  0.86  0.92  1.0

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