data_TlRe2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   147.78
_cell_angle_beta   132.23
_cell_angle_gamma   58.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRe2Ag
_chemical_formula_sum   'Tl1 Re2 Ag1'
_cell_volume   70.01
_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
  Tl  Tl3  1  0.0  0.0  0.91  1.0
  Re  Re1  1  0.0  0.28  0.42  1.0
  Re  Re2  1  0.56  0.0  0.49  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_TlRe2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.56
_cell_length_c   5.63
_cell_angle_alpha   113.88
_cell_angle_beta   106.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRe2Ag
_chemical_formula_sum   'Tl1 Re2 Ag1'
_cell_volume   70.01
_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
  Tl  Tl0  1  0.0  0.91  0.91  1.0
  Re  Re1  1  0.0  0.49  0.92  1.0
  Re  Re2  1  0.72  0.14  0.14  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Tl Re Re Ag
Tl Re Re Ag 0 3 o o + 0 2 - o o 1 3 o o o 2 3 o o o 2 3 + o + 