data_MgBeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   134.23
_cell_angle_beta   134.23
_cell_angle_gamma   66.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeHg2
_chemical_formula_sum   'Mg1 Be1 Hg2'
_cell_volume   76.05
_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  0.07  0.22  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.07  0.0  0.22  1.0
  Hg  Hg2  1  0.0  0.0  0.44  1.0

data_MgBeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.32
_cell_angle_alpha   112.88
_cell_angle_beta   112.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeHg2
_chemical_formula_sum   'Mg1 Be1 Hg2'
_cell_volume   76.05
_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  0.85  0.07  0.85  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.56  0.0  0.56  1.0
  Hg  Hg3  1  0.78  0.0  0.85  1.0

Mg Be Hg Hg
Mg Be Hg Hg 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 