data_LiCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCd2As
_chemical_formula_sum   'Li1 Cd2 As1'
_cell_volume   80.59
_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  Li3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.1  0.0  0.73  1.0
  Cd  Cd2  1  0.1  0.0  0.06  1.0
  As  As0  1  0.0  0.0  0.39  1.0

data_LiCd2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiCd2As
_chemical_formula_sum   'Li1 Cd2 As1'
_cell_volume   80.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Cd  Cd1  1  0.1  0.0  0.06  1.0
  Cd  Cd2  1  0.1  0.0  0.73  1.0
  As  As3  1  0.0  0.0  0.39  1.0

Li Cd Cd As
Li Cd Cd As 0 2 o o o 0 1 o o - 0 3 o o o 1 3 o o o 1 1 o + o 1 1 + o o 1 2 o o + 2 3 o o o 3 3 o + o 3 3 + o o 