data_MgMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   134.52
_cell_angle_beta   130.69
_cell_angle_gamma   69.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn2Hg
_chemical_formula_sum   'Mg1 Mn2 Hg1'
_cell_volume   70.63
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.97  0.0  0.18  1.0
  Mn  Mn3  1  0.0  0.13  0.02  1.0
  Hg  Hg0  1  0.0  0.0  0.2  1.0

data_MgMn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.26
_cell_length_c   5.11
_cell_angle_alpha   114.66
_cell_angle_beta   112.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn2Hg
_chemical_formula_sum   'Mg1 Mn2 Hg1'
_cell_volume   70.63
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.79  0.82  0.79  1.0
  Mn  Mn2  1  0.98  0.11  0.11  1.0
  Hg  Hg3  1  0.8  0.8  0.8  1.0

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