data_ZrTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   134.68
_cell_angle_beta   134.68
_cell_angle_gamma   66.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Si
_chemical_formula_sum   'Zr1 Tl2 Si1'
_cell_volume   87.71
_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  0.16  0.35  1.0
  Tl  Tl1  1  0.16  0.0  0.35  1.0
  Tl  Tl2  1  0.0  0.0  0.7  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_ZrTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.61
_cell_angle_alpha   112.66
_cell_angle_beta   112.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Si
_chemical_formula_sum   'Zr1 Tl2 Si1'
_cell_volume   87.71
_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  0.81  0.16  0.81  1.0
  Tl  Tl1  1  0.3  0.0  0.3  1.0
  Tl  Tl2  1  0.65  0.0  0.81  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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