data_Mn2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.49
_cell_angle_alpha   116.25
_cell_angle_beta   116.25
_cell_angle_gamma   36.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgCl
_chemical_formula_sum   'Mn2 Hg1 Cl1'
_cell_volume   83.74
_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
  Mn  Mn2  1  0.63  0.0  0.97  1.0
  Mn  Mn3  1  0.72  0.0  0.78  1.0
  Hg  Hg1  1  0.18  0.0  0.87  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn2HgCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.94
_cell_length_c   6.18
_cell_angle_alpha   70.45
_cell_angle_beta   75.44
_cell_angle_gamma   71.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2HgCl
_chemical_formula_sum   'Mn2 Hg1 Cl1'
_cell_volume   83.74
_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
  Mn  Mn0  1  0.0  0.66  0.97  1.0
  Mn  Mn1  1  0.0  0.95  0.78  1.0
  Hg  Hg2  1  0.0  0.3  0.87  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mn Mn Hg Cl
Mn Mn Hg Cl 0 3 + o + 0 1 o o o 1 3 + o + 2 3 o o + 