data_Zr2VIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.98
_cell_angle_alpha   101.19
_cell_angle_beta   101.19
_cell_angle_gamma   113.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VIr
_chemical_formula_sum   'Zr2 V1 Ir1'
_cell_volume   71.04
_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
  Zr  Zr2  1  0.91  0.21  0.39  1.0
  Zr  Zr3  1  0.91  0.79  0.39  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.88  0.0  0.0  1.0

data_Zr2VIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   113.76
_cell_angle_beta   101.19
_cell_angle_gamma   101.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VIr
_chemical_formula_sum   'Zr2 V1 Ir1'
_cell_volume   71.04
_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
  Zr  Zr0  1  0.39  0.91  0.21  1.0
  Zr  Zr1  1  0.39  0.91  0.79  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.88  0.0  1.0

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