data_Y3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53
_cell_length_b   10.53
_cell_length_c   10.53
_cell_angle_alpha   152.83
_cell_angle_beta   152.83
_cell_angle_gamma   38.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Sc
_chemical_formula_sum   'Y6 Sc2'
_cell_volume   242.86
_cell_formula_units_Z   2
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  Y2  1  0.0  0.47  0.0  1.0
  Y  Y3  1  0.47  0.0  0.0  1.0
  Y  Y4  1  0.0  0.47  0.96  1.0
  Y  Y5  1  0.47  0.0  0.96  1.0
  Y  Y6  1  0.0  0.0  0.47  1.0
  Y  Y7  1  0.0  0.0  0.39  1.0
  Sc  Sc0  1  0.0  0.0  0.43  1.0
  Sc  Sc1  1  0.0  0.0  0.42  1.0

data_Y3Sc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   109.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y3Sc
_chemical_formula_sum   'Y12 Sc4'
_cell_volume   485.73
_cell_formula_units_Z   4
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  4  0.24  0.24  0.47  1.0
  Y  Y1  4  0.24  0.24  0.51  1.0
  Y  Y2  2  0.0  0.0  0.53  1.0
  Y  Y3  2  0.0  0.0  0.61  1.0
  Sc  Sc4  2  0.0  0.0  0.57  1.0
  Sc  Sc5  2  0.0  0.0  0.58  1.0

Y Y Y Y Y Y Sc Sc