data_CaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.98
_cell_length_b   10.98
_cell_length_c   10.98
_cell_angle_alpha   158.03
_cell_angle_beta   158.03
_cell_angle_gamma   31.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2
_chemical_formula_sum   'Ca2 Sc4'
_cell_volume   185.17
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.09  0.29  1.0
  Sc  Sc2  1  0.0  0.0  0.21  1.0
  Sc  Sc3  1  0.09  0.0  0.65  1.0
  Sc  Sc4  1  0.0  0.0  0.94  1.0
  Sc  Sc5  1  0.09  0.0  0.92  1.0

data_CaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   10.98
_cell_angle_alpha   100.99
_cell_angle_beta   100.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2
_chemical_formula_sum   'Ca2 Sc4'
_cell_volume   185.17
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.19  0.29  0.19  1.0
  Sc  Sc2  1  0.21  0.21  0.21  1.0
  Sc  Sc3  1  0.65  0.56  0.56  1.0
  Sc  Sc4  1  0.92  0.83  0.83  1.0
  Sc  Sc5  1  0.94  0.94  0.94  1.0

Ca Ca Sc Sc Sc Sc