data_BeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.6
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   28.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBr2
_chemical_formula_sum   'Be2 Br4'
_cell_volume   174.98
_cell_formula_units_Z   2
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  0.72  0.0  0.33  1.0
  Be  Be1  1  0.73  0.0  0.31  1.0
  Br  Br2  1  0.63  0.0  0.87  1.0
  Br  Br3  1  0.57  0.0  0.6  1.0
  Br  Br4  1  0.2  0.0  0.64  1.0
  Br  Br5  1  0.76  0.0  0.47  1.0

data_BeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   7.05
_cell_length_c   7.6
_cell_angle_alpha   99.53
_cell_angle_beta   90.0
_cell_angle_gamma   104.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBr2
_chemical_formula_sum   'Be2 Br4'
_cell_volume   174.98
_cell_formula_units_Z   2
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  0.27  0.69  1.0
  Be  Be1  1  0.0  0.28  0.67  1.0
  Br  Br2  1  0.0  0.24  0.53  1.0
  Br  Br3  1  0.0  0.37  0.13  1.0
  Br  Br4  1  0.0  0.43  0.4  1.0
  Br  Br5  1  0.0  0.8  0.36  1.0

Be Be Br Br Br Br