data_V2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Ir3
_chemical_formula_sum   'V2 Ir3'
_cell_volume   76.7
_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
  V  V3  1  0.06  0.19  0.94  1.0
  V  V4  1  0.0  0.38  0.27  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.06  0.19  0.41  1.0
  Ir  Ir2  1  0.0  0.38  0.8  1.0

data_V2Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Ir3
_chemical_formula_sum   'V2 Ir3'
_cell_volume   76.7
_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
  V  V0  1  -0.0  0.38  0.27  1.0
  V  V1  1  0.06  0.19  0.94  1.0
  Ir  Ir2  1  -0.0  0.38  0.8  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.06  0.19  0.41  1.0

V V Ir Ir Ir
V V Ir Ir Ir 0 2 o o + 0 4 o o o 1 3 o o o 