data_CaLa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   17.28
_cell_angle_beta   17.28
_cell_angle_gamma   17.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Nb
_chemical_formula_sum   'Ca1 La2 Nb1'
_cell_volume   126.75
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.27  1.0
  La  La2  1  0.0  0.0  0.62  1.0
  Nb  Nb3  1  0.0  0.0  0.44  1.0

data_CaLa2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   3.55
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLa2Nb
_chemical_formula_sum   'Ca2 La4 Nb2'
_cell_volume   253.49
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  La  La1  2  0.0  0.0  0.38  1.0
  La  La2  2  0.0  0.0  0.73  1.0
  Nb  Nb3  2  0.0  0.0  0.56  1.0

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