data_ZrVCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.75
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   95.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCd2
_chemical_formula_sum   'Zr1 V1 Cd2'
_cell_volume   80.1
_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  Zr3  1  0.44  0.38  0.26  1.0
  V  V2  1  0.2  0.0  0.76  1.0
  Cd  Cd0  1  0.05  0.0  0.57  1.0
  Cd  Cd1  1  0.45  0.38  0.51  1.0

data_ZrVCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.75
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   95.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCd2
_chemical_formula_sum   'Zr1 V1 Cd2'
_cell_volume   80.1
_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  0.44  0.38  0.26  1.0
  V  V1  1  0.2  0.0  0.76  1.0
  Cd  Cd2  1  0.05  0.0  0.57  1.0
  Cd  Cd3  1  0.45  0.38  0.51  1.0

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