data_NaCaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   149.08
_cell_angle_beta   127.68
_cell_angle_gamma   62.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaSc2
_chemical_formula_sum   'Na1 Ca1 Sc2'
_cell_volume   119.52
_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  0.0  0.0  0.67  1.0
  Ca  Ca0  1  0.0  0.94  0.05  1.0
  Sc  Sc2  1  0.78  0.0  0.08  1.0
  Sc  Sc3  1  0.0  0.0  0.64  1.0

data_NaCaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.88
_cell_length_c   6.67
_cell_angle_alpha   116.16
_cell_angle_beta   105.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaSc2
_chemical_formula_sum   'Na1 Ca1 Sc2'
_cell_volume   119.52
_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  0.33  0.33  0.33  1.0
  Ca  Ca1  1  0.95  0.89  0.89  1.0
  Sc  Sc2  1  0.36  0.36  0.36  1.0
  Sc  Sc3  1  0.7  0.92  0.7  1.0

Na Ca Sc Sc