data_MgHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   8.22
_cell_angle_alpha   101.03
_cell_angle_beta   101.03
_cell_angle_gamma   57.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgBr2
_chemical_formula_sum   'Mg1 Hg1 Br2'
_cell_volume   112.14
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.68  0.0  0.01  1.0
  Br  Br0  1  0.57  0.0  0.64  1.0
  Br  Br1  1  0.79  0.0  0.39  1.0

data_MgHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.07
_cell_length_c   8.22
_cell_angle_alpha   101.03
_cell_angle_beta   90.0
_cell_angle_gamma   118.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgBr2
_chemical_formula_sum   'Mg1 Hg1 Br2'
_cell_volume   112.14
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.32  0.99  1.0
  Br  Br2  1  0.0  0.21  0.61  1.0
  Br  Br3  1  0.0  0.43  0.36  1.0

Mg Hg Br Br