data_Na2CaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.58
_cell_angle_alpha   96.46
_cell_angle_beta   96.46
_cell_angle_gamma   32.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaSc
_chemical_formula_sum   'Na2 Ca1 Sc1'
_cell_volume   132.08
_cell_formula_units_Z   1
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
  Na  Na1  1  0.02  0.0  0.5  1.0
  Na  Na2  1  0.38  0.0  0.87  1.0
  Ca  Ca0  1  0.7  0.0  0.75  1.0
  Sc  Sc3  1  0.57  0.0  0.22  1.0

data_Na2CaSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   6.16
_cell_length_c   6.58
_cell_angle_alpha   96.46
_cell_angle_beta   90.0
_cell_angle_gamma   106.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaSc
_chemical_formula_sum   'Na2 Ca1 Sc1'
_cell_volume   132.08
_cell_formula_units_Z   1
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
  Na  Na0  1  0.0  0.62  0.13  1.0
  Na  Na1  1  0.0  0.98  0.5  1.0
  Ca  Ca2  1  0.0  0.3  0.25  1.0
  Sc  Sc3  1  0.0  0.43  0.78  1.0

Na Na Ca Sc
Na Na Ca Sc 0 3 - o o 0 0 + - o 0 2 - o o 0 1 o o o 1 2 o o o 1 3 o o + 