data_TlZn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   8.33
_cell_angle_alpha   23.19
_cell_angle_beta   23.19
_cell_angle_gamma   23.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2Si
_chemical_formula_sum   'Tl1 Zn2 Si1'
_cell_volume   78.76
_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  Tl1  1  0.0  0.0  0.16  1.0
  Zn  Zn2  1  0.0  0.0  0.96  1.0
  Zn  Zn3  1  0.0  0.0  0.36  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_TlZn2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   3.35
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlZn2Si
_chemical_formula_sum   'Tl2 Zn4 Si2'
_cell_volume   157.51
_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  0.84  1.0
  Zn  Zn1  2  -0.0  0.0  0.64  1.0
  Zn  Zn2  2  -0.0  0.0  0.04  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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