data_NaLaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.91
_cell_angle_alpha   102.66
_cell_angle_beta   102.66
_cell_angle_gamma   32.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaSc2
_chemical_formula_sum   'Na1 La1 Sc2'
_cell_volume   115.22
_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  0.0  1.0
  La  La0  1  0.23  0.0  0.87  1.0
  Sc  Sc2  1  0.54  0.0  0.52  1.0
  Sc  Sc3  1  0.91  0.0  0.23  1.0

data_NaLaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.91
_cell_length_c   6.14
_cell_angle_alpha   102.66
_cell_angle_beta   106.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaSc2
_chemical_formula_sum   'Na1 La1 Sc2'
_cell_volume   115.22
_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  0.0  0.0  1.0
  La  La1  1  0.0  0.87  0.23  1.0
  Sc  Sc2  1  0.0  0.23  0.91  1.0
  Sc  Sc3  1  0.0  0.52  0.54  1.0

Na La Sc Sc