data_CaY2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   147.87
_cell_angle_beta   129.26
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Sc
_chemical_formula_sum   'Ca1 Y2 Sc1'
_cell_volume   129.43
_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  0.0  1.0
  Y  Y2  1  0.89  0.0  0.21  1.0
  Y  Y3  1  0.0  0.92  0.66  1.0
  Sc  Sc1  1  0.0  0.0  0.87  1.0

data_CaY2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   5.84
_cell_length_c   6.82
_cell_angle_alpha   115.37
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Sc
_chemical_formula_sum   'Ca1 Y2 Sc1'
_cell_volume   129.43
_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  0.0  1.0
  Y  Y1  1  0.34  0.27  0.27  1.0
  Y  Y2  1  0.68  0.79  0.68  1.0
  Sc  Sc3  1  0.13  0.13  0.13  1.0

Ca Y Y Sc
Ca Y Y Sc 0 3 o o - 0 1 - o o 2 3 o + o 