data_BeNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Br
_chemical_formula_sum   'Be1 Nb2 Br1'
_cell_volume   71.52
_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
  Be  Be0  1  0.0  0.0  0.71  1.0
  Nb  Nb2  1  0.0  0.0  0.29  1.0
  Nb  Nb3  1  0.67  0.67  0.83  1.0
  Br  Br1  1  0.67  0.67  0.75  1.0

data_BeNb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeNb2Br
_chemical_formula_sum   'Be2 Nb4 Br2'
_cell_volume   143.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  2  0.0  0.0  0.71  1.0
  Nb  Nb1  2  0.0  0.0  0.29  1.0
  Nb  Nb2  2  0.17  0.5  0.83  1.0
  Br  Br3  2  0.17  0.5  0.75  1.0

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