data_BeBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   152.72
_cell_angle_beta   134.69
_cell_angle_gamma   53.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBiBr2
_chemical_formula_sum   'Be1 Bi1 Br2'
_cell_volume   124.96
_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  0.98  1.0
  Bi  Bi1  1  0.0  0.8  0.68  1.0
  Br  Br2  1  0.0  0.0  0.79  1.0
  Br  Br3  1  0.72  0.0  0.54  1.0

data_BeBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.61
_cell_length_c   7.28
_cell_angle_alpha   112.65
_cell_angle_beta   103.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBiBr2
_chemical_formula_sum   'Be1 Bi1 Br2'
_cell_volume   124.96
_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  0.98  0.98  1.0
  Bi  Bi1  1  0.2  0.88  0.88  1.0
  Br  Br2  1  0.0  0.54  0.82  1.0
  Br  Br3  1  0.0  0.79  0.79  1.0

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