data_NaCaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   131.86
_cell_angle_beta   131.86
_cell_angle_gamma   70.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaLa2
_chemical_formula_sum   'Na1 Ca1 La2'
_cell_volume   152.75
_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  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.67  0.0  0.68  1.0
  La  La1  1  0.0  0.0  0.35  1.0
  La  La2  1  0.0  0.67  0.68  1.0

data_NaCaLa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.55
_cell_angle_alpha   114.07
_cell_angle_beta   114.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaLa2
_chemical_formula_sum   'Na1 Ca1 La2'
_cell_volume   152.75
_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
  Ca  Ca1  1  0.32  0.0  1.0  1.0
  La  La2  1  0.65  0.0  0.65  1.0
  La  La3  1  1.0  0.67  1.0  1.0

Na Ca La La
Na Ca La La 0 1 - o - 0 3 o - - 0 2 o o o 