data_MgHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   143.41
_cell_angle_beta   143.41
_cell_angle_gamma   52.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg2Br
_chemical_formula_sum   'Mg1 Hg2 Br1'
_cell_volume   109.62
_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  Hg1  1  0.0  0.13  0.03  1.0
  Hg  Hg2  1  0.13  0.0  0.03  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0

data_MgHg2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   116.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgHg2Br
_chemical_formula_sum   'Mg2 Hg4 Br2'
_cell_volume   219.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hg  Hg1  4  0.47  0.44  0.91  1.0
  Br  Br2  2  0.07  0.0  0.07  1.0

Mg Hg Hg Br
Mg Hg Hg Br 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 