data_Y3Sc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.34
_cell_length_b   14.34
_cell_length_c   14.34
_cell_angle_alpha   165.21
_cell_angle_beta   165.21
_cell_angle_gamma   20.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Sc4
_chemical_formula_sum   'Y3 Sc4'
_cell_volume   192.31
_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
  Y  Y4  1  0.0  0.0  0.0  1.0
  Y  Y5  1  0.0  0.0  0.24  1.0
  Y  Y6  1  0.0  0.0  0.97  1.0
  Sc  Sc0  1  0.0  0.0  0.68  1.0
  Sc  Sc1  1  0.0  0.0  0.98  1.0
  Sc  Sc2  1  0.0  0.0  0.23  1.0
  Sc  Sc3  1  0.0  0.0  0.53  1.0

data_Y3Sc4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   14.34
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y3Sc4
_chemical_formula_sum   'Y6 Sc8'
_cell_volume   384.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Y  Y1  2  0.24  0.0  0.24  1.0
  Y  Y2  2  0.47  0.5  0.97  1.0
  Sc  Sc3  2  0.03  0.5  0.53  1.0
  Sc  Sc4  2  0.18  0.5  0.68  1.0
  Sc  Sc5  2  0.23  0.0  0.23  1.0
  Sc  Sc6  2  0.48  0.5  0.98  1.0

Y Y Y Sc Sc Sc Sc