data_Be2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   140.19
_cell_angle_beta   98.53
_cell_angle_gamma   94.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SeBr
_chemical_formula_sum   'Be2 Se1 Br1'
_cell_volume   71.33
_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  0.21  0.81  1.0
  Be  Be1  1  0.67  0.0  0.52  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.33  1.0

data_Be2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   81.47
_cell_angle_beta   70.1
_cell_angle_gamma   70.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SeBr
_chemical_formula_sum   'Be2 Se1 Br1'
_cell_volume   71.33
_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  0.33  0.52  1.0
  Be  Be1  1  0.21  -0.0  0.6  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  -0.0  0.33  1.0

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