data_ZrTlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   135.34
_cell_angle_beta   130.26
_cell_angle_gamma   69.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlSi2
_chemical_formula_sum   'Zr1 Tl1 Si2'
_cell_volume   77.0
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.34  1.0
  Si  Si0  1  0.0  0.22  0.21  1.0
  Si  Si1  1  0.0  0.0  0.14  1.0

data_ZrTlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.43
_cell_length_c   5.27
_cell_angle_alpha   114.87
_cell_angle_beta   112.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlSi2
_chemical_formula_sum   'Zr1 Tl1 Si2'
_cell_volume   77.0
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.66  0.66  0.66  1.0
  Si  Si2  1  0.79  0.01  0.01  1.0
  Si  Si3  1  0.87  0.86  0.87  1.0

Zr Tl Si Si
Zr Tl Si Si 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 