data_MgVIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.15
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   97.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVIr2
_chemical_formula_sum   'Mg1 V1 Ir2'
_cell_volume   59.12
_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  Mg2  1  0.77  0.0  0.49  1.0
  V  V3  1  0.92  0.07  0.94  1.0
  Ir  Ir0  1  0.89  0.0  0.0  1.0
  Ir  Ir1  1  0.19  0.07  0.47  1.0

data_MgVIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.15
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   97.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVIr2
_chemical_formula_sum   'Mg1 V1 Ir2'
_cell_volume   59.12
_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  0.77  0.0  0.49  1.0
  V  V1  1  0.92  0.07  0.94  1.0
  Ir  Ir2  1  0.19  0.07  0.47  1.0
  Ir  Ir3  1  0.89  0.0  0.0  1.0

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