data_TlCd2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   131.78
_cell_angle_beta   131.78
_cell_angle_gamma   70.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Ge
_chemical_formula_sum   'Tl1 Cd2 Ge1'
_cell_volume   96.6
_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
  Tl  Tl3  1  0.0  0.0  0.59  1.0
  Cd  Cd0  1  0.0  0.29  0.29  1.0
  Cd  Cd1  1  0.29  0.0  0.29  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_TlCd2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   125.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCd2Ge
_chemical_formula_sum   'Tl2 Cd4 Ge2'
_cell_volume   193.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  0.0  0.0  0.59  1.0
  Cd  Cd1  4  0.35  0.35  1.0  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0

Tl Cd Cd Ge
Tl Cd Cd Ge 0 1 o o o 0 1 o o + 0 1 o - o 0 2 - o o 0 2 o o o 0 2 o o + 0 3 o o + 1 3 o o o 2 3 o o o 