data_Mg2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   135.22
_cell_angle_beta   135.22
_cell_angle_gamma   65.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiHg
_chemical_formula_sum   'Mg2 Si1 Hg1'
_cell_volume   79.57
_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  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.08  0.0  0.3  1.0
  Si  Si3  1  0.0  0.0  0.6  1.0
  Hg  Hg0  1  0.0  0.08  0.3  1.0

data_Mg2SiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.46
_cell_angle_alpha   112.39
_cell_angle_beta   112.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiHg
_chemical_formula_sum   'Mg2 Si1 Hg1'
_cell_volume   79.57
_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
  Mg  Mg1  1  0.7  0.0  0.78  1.0
  Si  Si2  1  0.4  0.0  0.4  1.0
  Hg  Hg3  1  0.78  0.08  0.78  1.0

Mg Mg Si Hg
Mg Mg Si Hg 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 