data_BeSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   125.41
_cell_angle_beta   125.41
_cell_angle_gamma   80.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSn2Br
_chemical_formula_sum   'Be1 Sn2 Br1'
_cell_volume   94.14
_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
  Sn  Sn2  1  0.0  0.42  0.01  1.0
  Sn  Sn3  1  0.42  0.0  0.01  1.0
  Br  Br1  1  0.0  0.0  0.02  1.0

data_BeSn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   130.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeSn2Br
_chemical_formula_sum   'Be2 Sn4 Br2'
_cell_volume   188.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sn  Sn1  4  0.29  0.29  0.59  1.0
  Br  Br2  2  0.0  0.0  0.02  1.0

Be Sn Sn Br
Be Sn Sn Br 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 