data_LaTiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   147.89
_cell_angle_beta   128.82
_cell_angle_gamma   61.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiNb
_chemical_formula_sum   'La1 Ti1 Nb1'
_cell_volume   66.38
_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  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.97  1.0
  Nb  Nb1  1  0.0  0.0  0.39  1.0

data_LaTiNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.71
_cell_length_c   5.45
_cell_angle_alpha   115.59
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiNb
_chemical_formula_sum   'La1 Ti1 Nb1'
_cell_volume   66.38
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.97  0.97  1.0
  Nb  Nb2  1  0.0  0.39  0.39  1.0

La Ti Nb
La Ti Nb 0 1 o o - 0 2 o o o 1 2 o o + 