data_Be2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   6.06
_cell_angle_alpha   102.55
_cell_angle_beta   102.55
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PtBr
_chemical_formula_sum   'Be2 Pt1 Br1'
_cell_volume   69.51
_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  0.64  0.0  0.73  1.0
  Be  Be1  1  0.33  0.0  0.14  1.0
  Pt  Pt3  1  0.48  0.0  0.94  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   3.65
_cell_length_b   3.72
_cell_length_c   6.06
_cell_angle_alpha   102.55
_cell_angle_beta   90.0
_cell_angle_gamma   119.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PtBr
_chemical_formula_sum   'Be2 Pt1 Br1'
_cell_volume   69.51
_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  0.36  0.27  1.0
  Be  Be1  1  0.0  0.67  0.86  1.0
  Pt  Pt2  1  0.0  0.52  0.06  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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