data_BeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   3.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBr
_chemical_formula_sum   'Be1 Br1'
_cell_volume   37.7
_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
  Br  Br1  1  0.69  0.0  0.78  1.0

data_BeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.55
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   118.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBr
_chemical_formula_sum   'Be1 Br1'
_cell_volume   37.7
_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
  Br  Br1  1  0.0  0.22  0.31  1.0

Be Br
Be Br 0 1 - o - 