data_ZrTlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.33
_cell_angle_alpha   109.62
_cell_angle_beta   109.62
_cell_angle_gamma   33.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlIn2
_chemical_formula_sum   'Zr1 Tl1 In2'
_cell_volume   97.9
_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  0.05  0.0  0.24  1.0
  Tl  Tl2  1  0.73  0.0  0.45  1.0
  In  In0  1  0.05  0.0  0.03  1.0
  In  In1  1  0.48  0.0  0.77  1.0

data_ZrTlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.33
_cell_length_c   5.96
_cell_angle_alpha   109.62
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlIn2
_chemical_formula_sum   'Zr1 Tl1 In2'
_cell_volume   97.9
_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  0.24  0.05  1.0
  Tl  Tl1  1  0.0  0.45  0.73  1.0
  In  In2  1  0.0  0.03  0.05  1.0
  In  In3  1  0.0  0.77  0.48  1.0

Zr Tl In In
Zr Tl In In 0 2 o o o 0 1 - o o 0 3 o o o 0 3 - o - 1 3 o o o 1 3 o o - 1 2 + o + 2 3 o o - 2 3 - o - 3 3 + - o 