data_ScRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.69
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuSe2
_chemical_formula_sum   'Sc1 Ru1 Se2'
_cell_volume   74.05
_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
  Sc  Sc1  1  0.0  0.0  0.47  1.0
  Ru  Ru0  1  0.79  0.85  0.5  1.0
  Se  Se2  1  0.79  0.85  0.15  1.0
  Se  Se3  1  0.0  0.0  0.87  1.0

data_ScRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.69
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuSe2
_chemical_formula_sum   'Sc1 Ru1 Se2'
_cell_volume   74.05
_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
  Sc  Sc0  1  0.0  0.0  0.47  1.0
  Ru  Ru1  1  0.79  0.85  0.5  1.0
  Se  Se2  1  0.0  0.0  0.87  1.0
  Se  Se3  1  0.79  0.85  0.15  1.0

Sc Ru Se Se