data_Ca2YSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.3
_cell_length_b   12.3
_cell_length_c   12.3
_cell_angle_alpha   16.83
_cell_angle_beta   16.83
_cell_angle_gamma   16.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YSc
_chemical_formula_sum   'Ca2 Y1 Sc1'
_cell_volume   135.94
_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
  Ca  Ca0  1  0.0  0.0  0.25  1.0
  Ca  Ca1  1  0.0  0.0  0.49  1.0
  Y  Y3  1  0.0  0.0  0.81  1.0
  Sc  Sc2  1  0.0  0.0  0.33  1.0

data_Ca2YSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   3.6
_cell_length_c   12.3
_cell_angle_alpha   90.0
_cell_angle_beta   99.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YSc
_chemical_formula_sum   'Ca4 Y2 Sc2'
_cell_volume   271.87
_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
  Ca  Ca0  2  0.0  0.0  0.51  1.0
  Ca  Ca1  2  0.0  0.0  0.75  1.0
  Y  Y2  2  0.0  0.0  0.19  1.0
  Sc  Sc3  2  0.0  0.0  0.67  1.0

Ca Ca Y Sc