data_ZrMnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.14
_cell_angle_alpha   107.52
_cell_angle_beta   107.52
_cell_angle_gamma   34.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnHg2
_chemical_formula_sum   'Zr1 Mn1 Hg2'
_cell_volume   80.81
_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  0.47  0.0  0.34  1.0
  Mn  Mn2  1  0.42  0.0  0.35  1.0
  Hg  Hg0  1  0.73  0.0  0.86  1.0
  Hg  Hg1  1  0.24  0.0  0.64  1.0

data_ZrMnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.14
_cell_length_c   5.42
_cell_angle_alpha   107.52
_cell_angle_beta   107.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnHg2
_chemical_formula_sum   'Zr1 Mn1 Hg2'
_cell_volume   80.81
_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  0.34  0.47  1.0
  Mn  Mn1  1  0.0  0.35  0.42  1.0
  Hg  Hg2  1  0.0  0.64  0.24  1.0
  Hg  Hg3  1  0.0  0.86  0.73  1.0

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