data_TlReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   7.29
_cell_angle_alpha   98.88
_cell_angle_beta   98.88
_cell_angle_gamma   48.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReSe2
_chemical_formula_sum   'Tl1 Re1 Se2'
_cell_volume   88.47
_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  0.08  0.0  0.59  1.0
  Re  Re0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  1.0  0.0  0.91  1.0
  Se  Se2  1  0.16  0.0  0.28  1.0

data_TlReSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.05
_cell_length_c   7.29
_cell_angle_alpha   98.88
_cell_angle_beta   90.0
_cell_angle_gamma   114.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReSe2
_chemical_formula_sum   'Tl1 Re1 Se2'
_cell_volume   88.47
_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  0.92  0.41  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.0  0.84  0.72  1.0

Tl Re Se Se