data_Be2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   5.45
_cell_angle_alpha   104.95
_cell_angle_beta   104.95
_cell_angle_gamma   59.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BBr
_chemical_formula_sum   'Be2 B1 Br1'
_cell_volume   54.1
_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  0.01  0.0  0.34  1.0
  Be  Be2  1  0.38  0.0  0.86  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.19  0.0  0.6  1.0

data_Be2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.47
_cell_length_c   5.45
_cell_angle_alpha   104.95
_cell_angle_beta   90.0
_cell_angle_gamma   119.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BBr
_chemical_formula_sum   'Be2 B1 Br1'
_cell_volume   54.1
_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  0.62  0.14  1.0
  Be  Be1  1  0.0  0.99  0.66  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.81  0.4  1.0

Be Be B Br
Be Be B Br 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o + 1 2 + o + 