data_Mn2VIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VIr
_chemical_formula_sum   'Mn2 V1 Ir1'
_cell_volume   52.53
_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  0.91  1.0
  Mn  Mn2  1  0.51  0.0  0.04  1.0
  V  V3  1  0.0  0.0  0.13  1.0
  Ir  Ir0  1  0.51  0.0  0.02  1.0

data_Mn2VIr
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.64
_cell_length_b   8.04
_cell_length_c   2.64
_cell_angle_alpha   90.0
_cell_angle_beta   110.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Mn2VIr
_chemical_formula_sum   'Mn2 V1 Ir1'
_cell_volume   52.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.09  0.0  1.0
  Mn  Mn1  1  0.5  0.96  0.0  1.0
  V  V2  1  0.0  0.87  0.0  1.0
  Ir  Ir3  1  0.5  0.98  0.0  1.0

Mn Mn V Ir
Mn Mn V Ir 0 3 - o + 0 3 o o + 0 1 - o + 0 1 o o + 0 2 o o + 1 3 o o o 1 2 + o o 1 2 o o o 2 3 - o o 2 3 o o o 