data_Tl2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   6.56
_cell_angle_alpha   111.51
_cell_angle_beta   111.51
_cell_angle_gamma   33.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReSe
_chemical_formula_sum   'Tl2 Re1 Se1'
_cell_volume   99.8
_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  Tl2  1  0.18  0.0  0.03  1.0
  Tl  Tl3  1  0.52  0.0  0.19  1.0
  Re  Re0  1  0.75  0.0  0.51  1.0
  Se  Se1  1  0.74  0.0  0.35  1.0

data_Tl2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.43
_cell_length_c   6.56
_cell_angle_alpha   111.51
_cell_angle_beta   90.0
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReSe
_chemical_formula_sum   'Tl2 Re1 Se1'
_cell_volume   99.8
_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  0.48  0.81  1.0
  Tl  Tl1  1  0.0  0.82  0.97  1.0
  Re  Re2  1  0.0  0.25  0.49  1.0
  Se  Se3  1  0.0  0.26  0.65  1.0

Tl Tl Re Se
Tl Tl Re Se 0 1 o o o 1 3 o o o 2 3 o o o 