data_HgMoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   127.1
_cell_angle_beta   127.1
_cell_angle_gamma   78.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoP2
_chemical_formula_sum   'Hg1 Mo1 P2'
_cell_volume   65.51
_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
  Hg  Hg0  1  0.0  0.0  0.68  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.11  0.0  0.84  1.0
  P  P3  1  0.0  0.11  0.84  1.0

data_HgMoP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   129.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgMoP2
_chemical_formula_sum   'Hg2 Mo2 P4'
_cell_volume   131.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Hg  Hg0  2  0.0  0.0  0.68  1.0
  Mo  Mo1  2  0.0  0.0  0.0  1.0
  P  P2  4  0.45  0.45  0.73  1.0

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