data_ZrHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   127.84
_cell_angle_beta   127.84
_cell_angle_gamma   76.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgMo2
_chemical_formula_sum   'Zr1 Hg1 Mo2'
_cell_volume   73.06
_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  0.17  0.0  0.94  1.0
  Mo  Mo1  1  0.0  0.0  0.87  1.0
  Mo  Mo2  1  0.0  0.17  0.94  1.0

data_ZrHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.94
_cell_angle_alpha   116.08
_cell_angle_beta   116.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgMo2
_chemical_formula_sum   'Zr1 Hg1 Mo2'
_cell_volume   73.06
_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  0.06  0.0  0.24  1.0
  Mo  Mo2  1  0.13  0.0  0.13  1.0
  Mo  Mo3  1  0.24  0.17  0.24  1.0

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