data_TlRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   3.72
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   116.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuSe2
_chemical_formula_sum   'Tl1 Ru1 Se2'
_cell_volume   91.87
_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  0.77  0.0  0.47  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.09  0.86  0.18  1.0
  Se  Se2  1  0.45  0.86  0.75  1.0

data_TlRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.0
_cell_length_c   5.52
_cell_angle_alpha   116.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuSe2
_chemical_formula_sum   'Tl1 Ru1 Se2'
_cell_volume   91.87
_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  0.23  0.53  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.14  0.55  0.25  1.0
  Se  Se3  1  0.14  0.91  0.82  1.0

Tl Ru Se Se
Tl Ru Se Se 0 2 o - o 0 2 + - o 0 3 o - o 0 3 + - o 0 1 + o o 0 1 + o + 1 2 o - o 1 3 o - - 1 3 - - - 2 3 o o o 2 3 - o - 