data_BeAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   3.27
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAsBr2
_chemical_formula_sum   'Be1 As1 Br2'
_cell_volume   85.82
_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  Be1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.6  0.0  0.74  1.0
  Br  Br2  1  0.57  0.64  0.4  1.0
  Br  Br3  1  0.63  0.64  0.08  1.0

data_BeAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.79
_cell_length_c   5.7
_cell_angle_alpha   106.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAsBr2
_chemical_formula_sum   'Be1 As1 Br2'
_cell_volume   85.82
_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  0.0  1.0
  As  As1  1  0.0  0.4  0.26  1.0
  Br  Br2  1  0.36  0.37  0.92  1.0
  Br  Br3  1  0.36  0.43  0.6  1.0

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