data_LaNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   5.46
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Br
_chemical_formula_sum   'La1 Nb2 Br1'
_cell_volume   98.39
_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  La1  1  0.0  0.0  0.84  1.0
  Nb  Nb2  1  0.59  0.73  0.09  1.0
  Nb  Nb3  1  0.59  0.73  0.59  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.46
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Br
_chemical_formula_sum   'La1 Nb2 Br1'
_cell_volume   98.39
_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  0.84  1.0
  Nb  Nb1  1  0.59  0.73  0.09  1.0
  Nb  Nb2  1  0.59  0.73  0.59  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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