data_MgV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2Ir
_chemical_formula_sum   'Mg1 V2 Ir1'
_cell_volume   59.82
_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
  Mg  Mg1  1  0.0  0.0  0.2  1.0
  V  V2  1  0.53  0.0  0.39  1.0
  V  V3  1  0.0  0.0  0.51  1.0
  Ir  Ir0  1  0.53  0.0  0.46  1.0

data_MgV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV2Ir
_chemical_formula_sum   'Mg1 V2 Ir1'
_cell_volume   59.82
_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
  Mg  Mg0  1  0.0  0.0  0.2  1.0
  V  V1  1  0.0  0.0  0.51  1.0
  V  V2  1  0.53  0.0  0.39  1.0
  Ir  Ir3  1  0.53  0.0  0.46  1.0

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