data_NaCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.24
_cell_angle_alpha   104.67
_cell_angle_beta   104.67
_cell_angle_gamma   57.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCd2Se
_chemical_formula_sum   'Na1 Cd2 Se1'
_cell_volume   109.22
_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
  Na  Na2  1  0.7  0.0  0.16  1.0
  Cd  Cd0  1  0.04  0.0  0.23  1.0
  Cd  Cd1  1  0.38  0.0  0.42  1.0
  Se  Se3  1  0.16  0.0  0.59  1.0

data_NaCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.33
_cell_length_c   7.24
_cell_angle_alpha   104.67
_cell_angle_beta   90.0
_cell_angle_gamma   118.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCd2Se
_chemical_formula_sum   'Na1 Cd2 Se1'
_cell_volume   109.22
_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
  Na  Na0  1  0.0  0.3  0.84  1.0
  Cd  Cd1  1  0.0  0.62  0.58  1.0
  Cd  Cd2  1  0.0  0.96  0.77  1.0
  Se  Se3  1  0.0  0.84  0.41  1.0

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