data_TaCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCd2Se
_chemical_formula_sum   'Ta1 Cd2 Se1'
_cell_volume   81.92
_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
  Ta  Ta3  1  0.67  0.0  0.0  1.0
  Cd  Cd0  1  0.33  0.67  0.65  1.0
  Cd  Cd1  1  0.33  0.33  0.65  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.33
_cell_length_c   5.37
_cell_angle_alpha   119.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCd2Se
_chemical_formula_sum   'Ta1 Cd2 Se1'
_cell_volume   81.92
_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
  Ta  Ta0  1  0.0  0.0  0.67  1.0
  Cd  Cd1  1  0.65  0.33  0.67  1.0
  Cd  Cd2  1  0.65  0.67  1.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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