data_ZrHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.58
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   92.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgP2
_chemical_formula_sum   'Zr1 Hg1 P2'
_cell_volume   80.6
_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  0.84  0.0  0.18  1.0
  P  P1  1  0.46  0.79  0.23  1.0
  P  P2  1  0.75  0.79  0.13  1.0

data_ZrHgP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.58
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   92.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgP2
_chemical_formula_sum   'Zr1 Hg1 P2'
_cell_volume   80.6
_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  0.84  0.0  0.18  1.0
  P  P2  1  0.46  0.79  0.23  1.0
  P  P3  1  0.75  0.79  0.13  1.0

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