data_Zr2TlRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.74
_cell_angle_alpha   97.5
_cell_angle_beta   97.5
_cell_angle_gamma   42.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlRe
_chemical_formula_sum   'Zr2 Tl1 Re1'
_cell_volume   89.63
_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  0.37  0.0  0.29  1.0
  Zr  Zr3  1  0.99  0.0  0.38  1.0
  Tl  Tl1  1  0.68  0.0  0.34  1.0
  Re  Re0  1  0.0  0.0  0.0  1.0

data_Zr2TlRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.46
_cell_length_c   6.74
_cell_angle_alpha   97.5
_cell_angle_beta   90.0
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlRe
_chemical_formula_sum   'Zr2 Tl1 Re1'
_cell_volume   89.63
_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  0.01  0.62  1.0
  Zr  Zr1  1  0.0  0.63  0.71  1.0
  Tl  Tl2  1  0.0  0.32  0.66  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0

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