data_CdNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi2Se
_chemical_formula_sum   'Cd1 Ni2 Se1'
_cell_volume   59.8
_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  0.0  0.16  1.0
  Ni  Ni1  1  0.54  0.54  0.99  1.0
  Ni  Ni2  1  0.54  0.54  0.32  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_CdNi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdNi2Se
_chemical_formula_sum   'Cd2 Ni4 Se2'
_cell_volume   119.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  Ni  Ni1  2  0.04  0.5  0.32  1.0
  Ni  Ni2  2  0.04  0.5  0.99  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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