data_Hg2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   158.84
_cell_angle_beta   150.92
_cell_angle_gamma   36.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoP
_chemical_formula_sum   'Hg2 Mo1 P1'
_cell_volume   82.5
_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  0.95  0.66  1.0
  Hg  Hg1  1  0.43  0.0  0.73  1.0
  Mo  Mo2  1  0.0  0.0  0.39  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Hg2MoP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.91
_cell_length_c   7.78
_cell_angle_alpha   104.54
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoP
_chemical_formula_sum   'Hg2 Mo1 P1'
_cell_volume   82.5
_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  0.73  0.3  1.0
  Hg  Hg1  1  0.05  0.71  0.71  1.0
  Mo  Mo2  1  0.0  0.39  0.39  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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