data_VZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VZn2Ir
_chemical_formula_sum   'V1 Zn2 Ir1'
_cell_volume   56.55
_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  0.0  1.0
  Zn  Zn2  1  0.36  0.36  0.96  1.0
  Zn  Zn3  1  0.36  0.36  0.68  1.0
  Ir  Ir0  1  0.0  0.0  0.82  1.0

data_VZn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VZn2Ir
_chemical_formula_sum   'V2 Zn4 Ir2'
_cell_volume   113.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.36  0.0  0.68  1.0
  Zn  Zn2  2  0.36  0.0  0.96  1.0
  Ir  Ir3  2  0.0  0.0  0.82  1.0

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