data_Na2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   130.31
_cell_angle_beta   130.31
_cell_angle_gamma   72.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrSc
_chemical_formula_sum   'Na2 Zr1 Sc1'
_cell_volume   107.81
_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
  Na  Na1  1  0.41  0.0  0.31  1.0
  Zr  Zr3  1  0.0  0.41  0.31  1.0
  Sc  Sc2  1  0.0  0.0  0.62  1.0

data_Na2ZrSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   5.75
_cell_angle_alpha   114.84
_cell_angle_beta   114.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrSc
_chemical_formula_sum   'Na2 Zr1 Sc1'
_cell_volume   107.81
_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
  Na  Na1  1  0.31  0.9  0.9  1.0
  Zr  Zr2  1  0.9  0.31  0.9  1.0
  Sc  Sc3  1  0.62  0.62  0.62  1.0

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