data_CaSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   6.81
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc3
_chemical_formula_sum   'Ca2 Sc6'
_cell_volume   222.15
_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  0.92  1.0
  Ca  Ca1  1  0.75  0.41  0.02  1.0
  Sc  Sc2  1  0.75  0.0  0.92  1.0
  Sc  Sc3  1  0.0  0.41  0.02  1.0
  Sc  Sc4  1  0.0  0.72  0.92  1.0
  Sc  Sc5  1  0.0  0.09  0.92  1.0
  Sc  Sc6  1  0.75  0.13  0.02  1.0
  Sc  Sc7  1  0.75  0.69  0.02  1.0

data_CaSc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.49
_cell_length_b   5.94
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc3
_chemical_formula_sum   'Ca2 Sc6'
_cell_volume   222.15
_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  0.08  0.0  1.0
  Ca  Ca1  1  0.25  0.98  0.59  1.0
  Sc  Sc2  1  0.0  0.08  0.28  1.0
  Sc  Sc3  1  0.0  0.08  0.91  1.0
  Sc  Sc4  1  0.0  0.98  0.59  1.0
  Sc  Sc5  1  0.25  0.08  0.0  1.0
  Sc  Sc6  1  0.25  0.98  0.31  1.0
  Sc  Sc7  1  0.25  0.98  0.87  1.0

Ca Ca Sc Sc Sc Sc Sc Sc