data_YSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87
_cell_length_b   11.87
_cell_length_c   11.87
_cell_angle_alpha   163.84
_cell_angle_beta   163.84
_cell_angle_gamma   22.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc4
_chemical_formula_sum   'Y1 Sc4'
_cell_volume   129.64
_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
  Sc  Sc0  1  0.0  0.0  0.1  1.0
  Sc  Sc1  1  0.0  0.0  0.7  1.0
  Sc  Sc2  1  0.0  0.0  0.57  1.0
  Sc  Sc3  1  0.0  0.0  0.17  1.0

data_YSc4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   101.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YSc4
_chemical_formula_sum   'Y2 Sc8'
_cell_volume   259.27
_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
  Sc  Sc1  2  0.0  0.0  0.3  1.0
  Sc  Sc2  2  0.0  0.0  0.43  1.0
  Sc  Sc3  2  0.0  0.0  0.83  1.0
  Sc  Sc4  2  0.0  0.0  0.9  1.0

Y Sc Sc Sc Sc
Y Sc Sc Sc Sc 0 1 o o o 1 4 o o o 2 3 o o o 