data_V2ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ZnIr
_chemical_formula_sum   'V2 Zn1 Ir1'
_cell_volume   56.16
_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  V1  1  0.0  0.0  0.39  1.0
  V  V2  1  0.49  0.0  0.46  1.0
  Zn  Zn3  1  0.0  0.0  0.26  1.0
  Ir  Ir0  1  0.49  0.0  0.02  1.0

data_V2ZnIr
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.68
_cell_length_b   8.45
_cell_length_c   2.68
_cell_angle_alpha   90.0
_cell_angle_beta   112.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   V2ZnIr
_chemical_formula_sum   'V2 Zn1 Ir1'
_cell_volume   56.16
_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
  V  V0  1  0.0  0.61  0.0  1.0
  V  V1  1  0.5  0.54  0.0  1.0
  Zn  Zn2  1  0.0  0.74  0.0  1.0
  Ir  Ir3  1  0.5  0.98  0.0  1.0

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