data_TeRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.04
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   112.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuSe2
_chemical_formula_sum   'Te1 Ru1 Se2'
_cell_volume   80.42
_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
  Te  Te3  1  0.33  0.0  0.23  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.44  0.02  0.56  1.0
  Se  Se2  1  0.23  0.02  0.89  1.0

data_TeRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.47
_cell_length_c   4.81
_cell_angle_alpha   112.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRuSe2
_chemical_formula_sum   'Te1 Ru1 Se2'
_cell_volume   80.42
_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
  Te  Te0  1  0.0  0.67  0.77  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.98  0.56  0.44  1.0
  Se  Se3  1  0.98  0.77  0.11  1.0

Te Ru Se Se