data_LaYNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYNb2
_chemical_formula_sum   'La1 Y1 Nb2'
_cell_volume   99.6
_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  0.76  0.0  0.26  1.0
  Y  Y3  1  0.0  0.0  0.67  1.0
  Nb  Nb1  1  0.0  0.0  0.14  1.0
  Nb  Nb2  1  0.76  0.0  0.21  1.0

data_LaYNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYNb2
_chemical_formula_sum   'La1 Y1 Nb2'
_cell_volume   99.6
_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  0.76  0.0  0.26  1.0
  Y  Y1  1  0.0  0.0  0.67  1.0
  Nb  Nb2  1  0.0  0.0  0.14  1.0
  Nb  Nb3  1  0.76  0.0  0.21  1.0

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