data_BeZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   128.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnHg2
_chemical_formula_sum   'Be1 Zn1 Hg2'
_cell_volume   77.11
_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
  Zn  Zn3  1  0.0  0.0  0.39  1.0
  Hg  Hg1  1  0.46  0.0  0.01  1.0
  Hg  Hg2  1  0.46  0.0  0.77  1.0

data_BeZnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.35
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnHg2
_chemical_formula_sum   'Be1 Zn1 Hg2'
_cell_volume   77.11
_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
  Zn  Zn1  1  0.0  0.0  0.39  1.0
  Hg  Hg2  1  0.0  0.46  0.01  1.0
  Hg  Hg3  1  0.0  0.46  0.77  1.0

Be Zn Hg Hg
Be Zn Hg Hg 0 2 - o o 0 2 o o o 0 1 o o o 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o o 1 2 o o o 1 3 - o o 1 3 o o o 2 3 o o - 