data_Cd2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   38.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiSe
_chemical_formula_sum   'Cd2 Ni1 Se1'
_cell_volume   79.82
_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  0.2  1.0
  Cd  Cd1  1  0.63  0.0  0.28  1.0
  Ni  Ni2  1  0.0  0.0  0.55  1.0
  Se  Se3  1  0.63  0.0  0.84  1.0

data_Cd2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.11
_cell_length_c   6.3
_cell_angle_alpha   109.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiSe
_chemical_formula_sum   'Cd2 Ni1 Se1'
_cell_volume   79.82
_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  0.2  0.2  1.0
  Cd  Cd1  1  0.37  0.28  0.28  1.0
  Ni  Ni2  1  0.0  0.55  0.55  1.0
  Se  Se3  1  0.37  0.84  0.84  1.0

Cd Cd Ni Se