data_Be2PtBr
_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   147.23
_cell_angle_beta   96.18
_cell_angle_gamma   92.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PtBr
_chemical_formula_sum   'Be2 Pt1 Br1'
_cell_volume   76.2
_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  0.52  0.71  1.0
  Be  Be1  1  0.49  0.0  0.93  1.0
  Pt  Pt3  1  0.0  0.0  0.63  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Be2PtBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   83.82
_cell_angle_beta   73.62
_cell_angle_gamma   73.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PtBr
_chemical_formula_sum   'Be2 Pt1 Br1'
_cell_volume   76.2
_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  0.51  0.93  1.0
  Be  Be1  1  0.52  0.0  0.18  1.0
  Pt  Pt2  1  0.0  0.0  0.63  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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