data_MnVIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   132.62
_cell_angle_beta   132.62
_cell_angle_gamma   69.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVIr2
_chemical_formula_sum   'Mn1 V1 Ir2'
_cell_volume   53.18
_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  0.87  0.91  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.87  0.0  0.91  1.0
  Ir  Ir1  1  0.0  0.0  0.82  1.0

data_MnVIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.64
_cell_angle_alpha   113.69
_cell_angle_beta   113.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVIr2
_chemical_formula_sum   'Mn1 V1 Ir2'
_cell_volume   53.18
_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  0.04  0.91  0.04  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.82  0.82  0.82  1.0
  Ir  Ir3  1  0.91  0.04  0.04  1.0

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