data_Na2CaLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   6.31
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaLa
_chemical_formula_sum   'Na2 Ca1 La1'
_cell_volume   153.18
_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  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.91  0.16  0.0  1.0
  Ca  Ca0  1  0.91  0.0  0.18  1.0
  La  La1  1  0.0  0.16  0.18  1.0

data_Na2CaLa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   6.31
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaLa
_chemical_formula_sum   'Na2 Ca1 La1'
_cell_volume   153.18
_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  0.91  0.16  0.0  1.0
  Ca  Ca2  1  0.91  0.0  0.18  1.0
  La  La3  1  -0.0  0.16  0.18  1.0

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