data_CaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   3.53
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc
_chemical_formula_sum   'Ca2 Sc2'
_cell_volume   127.39
_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  0.26  0.0  0.27  1.0
  Ca  Ca1  1  0.42  0.0  0.08  1.0
  Sc  Sc2  1  0.26  0.77  0.91  1.0
  Sc  Sc3  1  0.42  0.77  0.44  1.0

data_CaSc
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.68
_cell_length_b   3.53
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CaSc
_chemical_formula_sum   'Ca2 Sc2'
_cell_volume   127.39
_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  0.08  0.0  0.9  1.0
  Sc  Sc1  2  0.08  0.77  0.27  1.0

Ca Ca Sc Sc