data_BeSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   147.15
_cell_angle_beta   120.19
_cell_angle_gamma   69.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSn2Br
_chemical_formula_sum   'Be1 Sn2 Br1'
_cell_volume   97.31
_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  0.04  1.0
  Sn  Sn2  1  0.0  0.0  0.02  1.0
  Sn  Sn3  1  0.68  0.0  0.02  1.0
  Br  Br1  1  0.0  0.97  0.67  1.0

data_BeSn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.93
_cell_length_c   5.95
_cell_angle_alpha   119.91
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSn2Br
_chemical_formula_sum   'Be1 Sn2 Br1'
_cell_volume   97.31
_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  0.96  0.96  0.96  1.0
  Sn  Sn1  1  0.66  0.98  0.66  1.0
  Sn  Sn2  1  0.98  0.98  0.98  1.0
  Br  Br3  1  0.33  0.3  0.3  1.0

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