data_Zr2TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.39
_cell_angle_alpha   100.99
_cell_angle_beta   100.99
_cell_angle_gamma   33.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaTl
_chemical_formula_sum   'Zr2 Ta1 Tl1'
_cell_volume   87.32
_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  Zr2  1  0.38  0.0  0.18  1.0
  Zr  Zr3  1  0.7  0.0  0.42  1.0
  Ta  Ta0  1  0.76  0.0  0.62  1.0
  Tl  Tl1  1  0.74  0.0  1.0  1.0

data_Zr2TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.39
_cell_length_c   5.48
_cell_angle_alpha   100.99
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaTl
_chemical_formula_sum   'Zr2 Ta1 Tl1'
_cell_volume   87.32
_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  0.18  0.38  1.0
  Zr  Zr1  1  0.0  0.42  0.7  1.0
  Ta  Ta2  1  0.0  0.62  0.76  1.0
  Tl  Tl3  1  0.0  1.0  0.74  1.0

Zr Zr Ta Tl
Zr Zr Ta Tl 0 3 o o - 0 1 o o o 1 2 o o o 1 3 o o - 2 3 o o o 