data_SrZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrHg2
_chemical_formula_sum   'Sr1 Zr1 Hg2'
_cell_volume   104.49
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.98  1.0
  Hg  Hg0  1  0.81  0.81  0.66  1.0
  Hg  Hg1  1  0.81  0.81  0.29  1.0

data_SrZrHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrZrHg2
_chemical_formula_sum   'Sr2 Zr2 Hg4'
_cell_volume   208.97
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.98  1.0
  Hg  Hg2  2  0.31  0.5  0.29  1.0
  Hg  Hg3  2  0.31  0.5  0.66  1.0

Sr Zr Hg Hg
Sr Zr Hg Hg 0 1 o o - 0 2 - - - 0 3 - - o 1 2 - - o 1 3 - - + 2 3 o o o 