data_CaMnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnHg2
_chemical_formula_sum   'Ca1 Mn1 Hg2'
_cell_volume   95.37
_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
  Ca  Ca0  1  0.0  0.0  0.06  1.0
  Mn  Mn3  1  0.89  0.89  0.96  1.0
  Hg  Hg1  1  0.89  0.89  0.08  1.0
  Hg  Hg2  1  0.0  0.0  0.91  1.0

data_CaMnHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnHg2
_chemical_formula_sum   'Ca2 Mn2 Hg4'
_cell_volume   190.75
_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
  Ca  Ca0  2  0.0  0.0  0.06  1.0
  Mn  Mn1  2  0.39  0.5  0.96  1.0
  Hg  Hg2  2  0.0  0.0  0.91  1.0
  Hg  Hg3  2  0.39  0.5  0.08  1.0

Ca Mn Hg Hg
Ca Mn Hg Hg 0 2 - - o 1 3 + + o 1 2 o o + 