data_Zr2VCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   134.05
_cell_angle_beta   134.05
_cell_angle_gamma   67.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VCd
_chemical_formula_sum   'Zr2 V1 Cd1'
_cell_volume   79.65
_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  0.1  0.0  0.25  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.1  0.25  1.0

data_Zr2VCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   5.39
_cell_angle_alpha   112.97
_cell_angle_beta   112.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VCd
_chemical_formula_sum   'Zr2 V1 Cd1'
_cell_volume   79.65
_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  0.5  0.0  0.5  1.0
  Zr  Zr1  1  0.75  0.0  0.86  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.86  0.1  0.86  1.0

Zr Zr V Cd
Zr Zr V Cd 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 