data_LaNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   6.35
_cell_angle_alpha   105.18
_cell_angle_beta   105.18
_cell_angle_gamma   37.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Br
_chemical_formula_sum   'La1 Nb2 Br1'
_cell_volume   97.91
_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  0.18  0.0  0.41  1.0
  Nb  Nb2  1  0.04  0.0  0.75  1.0
  Nb  Nb3  1  0.89  0.0  0.15  1.0
  Br  Br0  1  0.79  0.0  0.85  1.0

data_LaNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.12
_cell_length_c   6.35
_cell_angle_alpha   105.18
_cell_angle_beta   90.0
_cell_angle_gamma   108.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Br
_chemical_formula_sum   'La1 Nb2 Br1'
_cell_volume   97.91
_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  0.82  0.59  1.0
  Nb  Nb1  1  0.0  0.11  0.85  1.0
  Nb  Nb2  1  0.0  0.96  0.25  1.0
  Br  Br3  1  0.0  0.21  0.15  1.0

La Nb Nb Br