data_ZrHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Br
_chemical_formula_sum   'Zr1 Hg2 Br1'
_cell_volume   94.26
_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  Zr3  1  0.92  0.0  0.0  1.0
  Hg  Hg1  1  0.46  0.45  0.65  1.0
  Hg  Hg2  1  0.46  0.55  0.65  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   118.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Br
_chemical_formula_sum   'Zr1 Hg2 Br1'
_cell_volume   94.26
_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  Zr0  1  0.0  0.92  0.0  1.0
  Hg  Hg1  1  0.65  0.46  0.55  1.0
  Hg  Hg2  1  0.65  0.46  0.45  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Hg Hg Br