data_TlCdSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   147.61
_cell_angle_beta   142.23
_cell_angle_gamma   50.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdSi2
_chemical_formula_sum   'Tl1 Cd1 Si2'
_cell_volume   93.52
_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  0.84  0.0  0.47  1.0
  Cd  Cd0  1  0.0  0.0  0.98  1.0
  Si  Si1  1  0.84  0.0  0.94  1.0
  Si  Si2  1  0.0  0.0  0.49  1.0

data_TlCdSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.27
_cell_length_c   6.59
_cell_angle_alpha   108.89
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdSi2
_chemical_formula_sum   'Tl1 Cd1 Si2'
_cell_volume   93.52
_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  Tl0  1  0.37  0.53  0.37  1.0
  Cd  Cd1  1  0.02  0.02  0.02  1.0
  Si  Si2  1  0.51  0.51  0.51  1.0
  Si  Si3  1  0.89  0.06  0.89  1.0

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