data_CdNiSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiSn2
_chemical_formula_sum   'Cd1 Ni1 Sn2'
_cell_volume   85.23
_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
  Cd  Cd0  1  0.08  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.54  0.01  0.72  1.0
  Sn  Sn3  1  0.54  0.99  0.72  1.0

data_CdNiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   105.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiSn2
_chemical_formula_sum   'Cd1 Ni1 Sn2'
_cell_volume   85.23
_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
  Cd  Cd0  1  0.0  0.08  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.72  0.54  0.01  1.0
  Sn  Sn3  1  0.72  0.54  0.99  1.0

Cd Ni Sn Sn
Cd Ni Sn Sn 0 1 o o o 2 3 o - o 