data_LaNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.92
_cell_angle_alpha   112.03
_cell_angle_beta   112.03
_cell_angle_gamma   56.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbFe2
_chemical_formula_sum   'La1 Nb1 Fe2'
_cell_volume   77.95
_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  La2  1  0.43  0.0  0.68  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.91  0.0  0.82  1.0
  Fe  Fe1  1  0.94  0.0  0.54  1.0

data_LaNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.18
_cell_length_c   5.83
_cell_angle_alpha   70.38
_cell_angle_beta   70.23
_cell_angle_gamma   61.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbFe2
_chemical_formula_sum   'La1 Nb1 Fe2'
_cell_volume   77.95
_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  0.74  0.68  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.09  0.82  1.0
  Fe  Fe3  1  0.0  0.39  0.54  1.0

La Nb Fe Fe
La Nb Fe Fe 0 3 - o o 0 2 o o o 1 2 - o - 2 3 o o o 