data_TlCd2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.54
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Si
_chemical_formula_sum   'Tl1 Cd2 Si1'
_cell_volume   95.81
_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  0.27  0.27  0.9  1.0
  Cd  Cd0  1  0.11  0.0  0.26  1.0
  Cd  Cd1  1  0.68  0.27  0.68  1.0
  Si  Si2  1  0.02  0.0  0.24  1.0

data_TlCd2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.54
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Si
_chemical_formula_sum   'Tl1 Cd2 Si1'
_cell_volume   95.81
_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  0.27  0.27  0.9  1.0
  Cd  Cd1  1  0.11  0.0  0.26  1.0
  Cd  Cd2  1  0.68  0.27  0.68  1.0
  Si  Si3  1  0.02  0.0  0.24  1.0

Tl Cd Cd Si