data_Mn2InHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   8.74
_cell_length_c   8.74
_cell_angle_alpha   20.49
_cell_angle_beta   20.49
_cell_angle_gamma   20.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2InHg
_chemical_formula_sum   'Mn2 In1 Hg1'
_cell_volume   71.65
_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  0.0  0.0  0.49  1.0
  Mn  Mn3  1  0.0  0.0  0.78  1.0
  In  In1  1  0.0  0.0  0.71  1.0
  Hg  Hg0  1  0.0  0.0  0.52  1.0

data_Mn2InHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   3.11
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   101.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2InHg
_chemical_formula_sum   'Mn4 In2 Hg2'
_cell_volume   143.29
_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
  Mn  Mn0  2  -0.0  0.0  0.22  1.0
  Mn  Mn1  2  -0.0  0.0  0.51  1.0
  In  In2  2  -0.0  0.0  0.29  1.0
  Hg  Hg3  2  -0.0  0.0  0.48  1.0

Mn Mn In Hg
Mn Mn In Hg 0 3 o o o 1 2 o o o 