data_Na2CaLa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   131.99
_cell_angle_beta   131.99
_cell_angle_gamma   70.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaLa
_chemical_formula_sum   'Na2 Ca1 La1'
_cell_volume   150.34
_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  0.65  0.67  1.0
  Na  Na3  1  0.65  0.0  0.67  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.34  1.0

data_Na2CaLa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   125.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CaLa
_chemical_formula_sum   'Na4 Ca2 La2'
_cell_volume   300.68
_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  4  0.16  0.17  0.99  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  La  La2  2  0.16  0.5  0.66  1.0

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