data_Cd2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   153.2
_cell_angle_beta   140.97
_cell_angle_gamma   47.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiTe
_chemical_formula_sum   'Cd2 Ni1 Te1'
_cell_volume   87.53
_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  0.0  0.22  1.0
  Cd  Cd1  1  0.57  0.0  0.05  1.0
  Ni  Ni2  1  0.0  0.0  0.28  1.0
  Te  Te3  1  0.0  0.26  0.17  1.0

data_Cd2NiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.52
_cell_length_c   6.76
_cell_angle_alpha   109.51
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiTe
_chemical_formula_sum   'Cd2 Ni1 Te1'
_cell_volume   87.53
_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  0.05  0.48  1.0
  Cd  Cd1  1  0.0  0.22  0.22  1.0
  Ni  Ni2  1  0.0  0.28  0.28  1.0
  Te  Te3  1  0.74  0.91  0.91  1.0

Cd Cd Ni Te
Cd Cd Ni Te 0 2 o o o 0 1 - o o 0 3 o o o 1 2 + o o 2 3 o o o 