data_Cd2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   3.74
_cell_angle_alpha   104.52
_cell_angle_beta   104.52
_cell_angle_gamma   26.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiSe
_chemical_formula_sum   'Cd2 Ni1 Se1'
_cell_volume   78.8
_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  0.18  0.0  0.67  1.0
  Cd  Cd1  1  0.55  0.0  0.95  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.37  0.0  0.81  1.0

data_Cd2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.74
_cell_length_c   7.03
_cell_angle_alpha   104.52
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiSe
_chemical_formula_sum   'Cd2 Ni1 Se1'
_cell_volume   78.8
_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  0.67  0.18  1.0
  Cd  Cd1  1  0.0  0.95  0.55  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.81  0.37  1.0

Cd Cd Ni Se
Cd Cd Ni Se 0 3 o o o 0 2 o o + 1 3 o o o 