data_CaTlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   4.77
_cell_angle_alpha   112.87
_cell_angle_beta   112.87
_cell_angle_gamma   45.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCd2
_chemical_formula_sum   'Ca1 Tl1 Cd2'
_cell_volume   106.84
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.44  0.0  0.16  1.0
  Cd  Cd1  1  0.18  0.0  0.24  1.0
  Cd  Cd2  1  0.71  0.0  0.09  1.0

data_CaTlCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.77
_cell_length_c   5.9
_cell_angle_alpha   112.87
_cell_angle_beta   112.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCd2
_chemical_formula_sum   'Ca1 Tl1 Cd2'
_cell_volume   106.84
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.16  0.44  1.0
  Cd  Cd2  1  0.0  0.09  0.71  1.0
  Cd  Cd3  1  0.0  0.24  0.18  1.0

Ca Tl Cd Cd