data_LaTa2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   145.93
_cell_angle_beta   131.75
_cell_angle_gamma   60.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa2Nb
_chemical_formula_sum   'La1 Ta2 Nb1'
_cell_volume   82.63
_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
  La  La0  1  0.0  0.0  0.05  1.0
  Ta  Ta2  1  0.71  0.0  0.42  1.0
  Ta  Ta3  1  0.0  0.39  0.63  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0

data_LaTa2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.78
_cell_length_c   5.84
_cell_angle_alpha   114.12
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa2Nb
_chemical_formula_sum   'La1 Ta2 Nb1'
_cell_volume   82.63
_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
  La  La0  1  0.0  0.05  0.05  1.0
  Ta  Ta1  1  0.0  0.42  0.71  1.0
  Ta  Ta2  1  0.61  0.25  0.25  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

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