data_ZrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   34.67
_cell_angle_beta   34.67
_cell_angle_gamma   34.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg
_chemical_formula_sum   'Zr1 Hg1'
_cell_volume   44.99
_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
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.58  1.0

data_ZrHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.21
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   110.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrHg
_chemical_formula_sum   'Zr2 Hg2'
_cell_volume   89.97
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  -0.0  0.0  0.42  1.0

Zr Hg