data_TlZnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   141.26
_cell_angle_beta   141.26
_cell_angle_gamma   55.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnSi2
_chemical_formula_sum   'Tl1 Zn1 Si2'
_cell_volume   78.2
_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  Tl2  1  0.0  0.0  0.18  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Si  Si0  1  0.94  0.0  0.59  1.0
  Si  Si1  1  0.0  0.94  0.59  1.0

data_TlZnSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   117.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlZnSi2
_chemical_formula_sum   'Tl2 Zn2 Si4'
_cell_volume   156.39
_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  0.82  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Si  Si2  4  0.47  0.47  0.36  1.0

Tl Zn Si Si