data_TaBeCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   151.2
_cell_angle_beta   130.51
_cell_angle_gamma   58.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCd2
_chemical_formula_sum   'Ta1 Be1 Cd2'
_cell_volume   67.95
_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
  Ta  Ta3  1  0.0  0.0  0.99  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.42  0.0  0.13  1.0
  Cd  Cd2  1  0.0  0.39  0.86  1.0

data_TaBeCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.79
_cell_length_c   5.72
_cell_angle_alpha   114.75
_cell_angle_beta   104.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCd2
_chemical_formula_sum   'Ta1 Be1 Cd2'
_cell_volume   67.95
_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
  Ta  Ta0  1  0.0  0.99  0.99  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.13  0.71  1.0
  Cd  Cd3  1  0.61  0.47  0.47  1.0

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