data_BeHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2Br
_chemical_formula_sum   'Be1 Hg2 Br1'
_cell_volume   101.36
_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
  Hg  Hg2  1  0.36  0.7  0.03  1.0
  Hg  Hg3  1  0.36  0.3  0.03  1.0
  Br  Br1  1  0.71  0.0  0.0  1.0

data_BeHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   118.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2Br
_chemical_formula_sum   'Be1 Hg2 Br1'
_cell_volume   101.36
_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
  Hg  Hg1  1  0.03  0.36  0.3  1.0
  Hg  Hg2  1  0.03  0.36  0.7  1.0
  Br  Br3  1  0.0  0.71  0.0  1.0

Be Hg Hg Br