data_Na2LaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.87
_cell_length_b   12.87
_cell_length_c   12.87
_cell_angle_alpha   14.52
_cell_angle_beta   14.52
_cell_angle_gamma   14.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaZr
_chemical_formula_sum   'Na2 La1 Zr1'
_cell_volume   116.51
_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  0.69  1.0
  Na  Na2  1  0.0  0.0  0.5  1.0
  La  La0  1  0.0  0.0  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_Na2LaZr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   98.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2LaZr
_chemical_formula_sum   'Na4 La2 Zr2'
_cell_volume   233.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.31  1.0
  Na  Na1  2  0.0  0.0  0.5  1.0
  La  La2  2  0.0  0.0  0.91  1.0
  Zr  Zr3  2  0.0  0.0  0.0  1.0

Na Na La Zr