data_Ca3Sc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25
_cell_length_b   6.84
_cell_length_c   10.61
_cell_angle_alpha   59.38
_cell_angle_beta   39.56
_cell_angle_gamma   81.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sc2
_chemical_formula_sum   'Ca6 Sc4'
_cell_volume   331.79
_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
  Ca  Ca0  1  0.63  0.92  0.59  1.0
  Ca  Ca1  1  0.53  0.47  0.59  1.0
  Ca  Ca2  1  0.67  0.82  0.16  1.0
  Ca  Ca3  1  0.57  0.27  0.16  1.0
  Ca  Ca4  1  0.08  0.7  0.82  1.0
  Ca  Ca5  1  0.04  0.35  0.12  1.0
  Sc  Sc6  1  0.9  0.93  0.91  1.0
  Sc  Sc7  1  0.26  0.47  0.91  1.0
  Sc  Sc8  1  0.86  0.82  0.34  1.0
  Sc  Sc9  1  0.3  0.58  0.34  1.0

data_Ca3Sc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.27
_cell_length_b   6.84
_cell_length_c   9.25
_cell_angle_alpha   81.06
_cell_angle_beta   70.17
_cell_angle_gamma   62.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sc2
_chemical_formula_sum   'Ca6 Sc4'
_cell_volume   331.79
_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
  Ca  Ca0  1  0.33  0.02  0.83  1.0
  Ca  Ca1  1  0.37  0.48  0.23  1.0
  Ca  Ca2  1  0.43  0.57  0.73  1.0
  Ca  Ca3  1  0.47  0.93  0.12  1.0
  Ca  Ca4  1  0.92  0.48  0.9  1.0
  Ca  Ca5  1  0.96  0.53  0.16  1.0
  Sc  Sc6  1  0.1  0.17  0.81  1.0
  Sc  Sc7  1  0.14  0.85  0.2  1.0
  Sc  Sc8  1  0.7  0.08  0.64  1.0
  Sc  Sc9  1  0.74  0.63  0.17  1.0

Ca Ca Ca Ca Ca Ca Sc Sc Sc Sc