data_LiCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.38
_cell_angle_alpha   107.58
_cell_angle_beta   107.58
_cell_angle_gamma   47.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCd2Se
_chemical_formula_sum   'Li1 Cd2 Se1'
_cell_volume   95.95
_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
  Li  Li2  1  0.78  0.0  0.1  1.0
  Cd  Cd0  1  0.58  0.0  0.04  1.0
  Cd  Cd1  1  0.89  0.0  0.57  1.0
  Se  Se3  1  0.27  0.0  0.33  1.0

data_LiCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.63
_cell_length_c   6.38
_cell_angle_alpha   107.58
_cell_angle_beta   90.0
_cell_angle_gamma   113.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCd2Se
_chemical_formula_sum   'Li1 Cd2 Se1'
_cell_volume   95.95
_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
  Li  Li0  1  0.0  0.22  0.9  1.0
  Cd  Cd1  1  0.0  0.11  0.43  1.0
  Cd  Cd2  1  0.0  0.42  0.96  1.0
  Se  Se3  1  0.0  0.73  0.67  1.0

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