data_ScRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.87
_cell_angle_alpha   100.97
_cell_angle_beta   100.97
_cell_angle_gamma   38.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Se
_chemical_formula_sum   'Sc1 Ru2 Se1'
_cell_volume   63.89
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.32  0.0  0.27  1.0
  Ru  Ru1  1  0.43  0.0  0.5  1.0
  Se  Se3  1  0.88  0.0  0.39  1.0

data_ScRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.63
_cell_length_c   4.87
_cell_angle_alpha   100.97
_cell_angle_beta   90.0
_cell_angle_gamma   109.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Se
_chemical_formula_sum   'Sc1 Ru2 Se1'
_cell_volume   63.89
_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  0.0  1.0
  Ru  Ru1  1  0.0  0.57  0.5  1.0
  Ru  Ru2  1  0.0  0.68  0.73  1.0
  Se  Se3  1  0.0  0.12  0.61  1.0

Sc Ru Ru Se