data_CaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc
_chemical_formula_sum   'Ca2 Sc2'
_cell_volume   125.98
_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  0.97  0.39  0.66  1.0
  Ca  Ca1  1  0.97  0.61  0.81  1.0
  Sc  Sc2  1  0.97  0.39  0.91  1.0
  Sc  Sc3  1  0.97  0.61  0.56  1.0

data_CaSc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.31
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaSc
_chemical_formula_sum   'Ca2 Sc2'
_cell_volume   125.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.11  0.58  1.0
  Sc  Sc1  2  0.5  0.11  0.33  1.0

Ca Ca Sc Sc
Ca Ca Sc Sc 0 3 o o o 1 2 o o o 