data_TaRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.83
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   95.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuSe2
_chemical_formula_sum   'Ta1 Ru1 Se2'
_cell_volume   97.34
_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
  Ta  Ta3  1  0.07  0.91  0.11  1.0
  Ru  Ru0  1  0.0  0.0  0.09  1.0
  Se  Se1  1  0.01  0.91  0.82  1.0
  Se  Se2  1  0.06  0.0  0.37  1.0

data_TaRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.88
_cell_length_c   6.59
_cell_angle_alpha   95.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRuSe2
_chemical_formula_sum   'Ta1 Ru1 Se2'
_cell_volume   97.34
_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
  Ta  Ta0  1  0.09  0.93  0.89  1.0
  Ru  Ru1  1  0.0  1.0  0.91  1.0
  Se  Se2  1  0.0  0.94  0.63  1.0
  Se  Se3  1  0.09  0.99  0.18  1.0

Ta Ru Se Se