data_ZrHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   134.21
_cell_angle_beta   134.21
_cell_angle_gamma   66.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Mo
_chemical_formula_sum   'Zr1 Hg2 Mo1'
_cell_volume   79.68
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.1  0.0  0.26  1.0
  Hg  Hg1  1  0.0  0.0  0.51  1.0
  Mo  Mo2  1  0.0  0.1  0.26  1.0

data_ZrHg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.4
_cell_angle_alpha   112.9
_cell_angle_beta   112.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Mo
_chemical_formula_sum   'Zr1 Hg2 Mo1'
_cell_volume   79.68
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.49  0.0  0.49  1.0
  Hg  Hg2  1  0.74  0.0  0.85  1.0
  Mo  Mo3  1  0.85  0.1  0.85  1.0

Zr Hg Hg Mo
Zr Hg Hg Mo 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 