data_LaNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Br
_chemical_formula_sum   'La1 Nb2 Br1'
_cell_volume   91.08
_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  0.86  0.0  0.0  1.0
  Nb  Nb2  1  0.43  0.45  0.56  1.0
  Nb  Nb3  1  0.43  0.55  0.56  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   3.12
_cell_length_b   5.73
_cell_length_c   5.85
_cell_angle_alpha   119.28
_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   91.08
_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  0.86  1.0
  Nb  Nb1  1  0.56  0.45  0.88  1.0
  Nb  Nb2  1  0.56  0.55  0.98  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 1 2 o o o 