data_Ca2LaNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.21
_cell_length_b   12.21
_cell_length_c   12.21
_cell_angle_alpha   15.99
_cell_angle_beta   15.99
_cell_angle_gamma   15.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaNb
_chemical_formula_sum   'Ca2 La1 Nb1'
_cell_volume   120.41
_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  0.69  1.0
  Ca  Ca1  1  0.0  0.0  0.45  1.0
  La  La2  1  0.0  0.0  0.07  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

data_Ca2LaNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.4
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaNb
_chemical_formula_sum   'Ca4 La2 Nb2'
_cell_volume   240.83
_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  0.55  1.0
  Ca  Ca1  2  -0.0  0.0  0.31  1.0
  La  La2  2  -0.0  0.0  0.93  1.0
  Nb  Nb3  2  0.0  0.0  0.0  1.0

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