data_MnIn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   3.31
_cell_angle_alpha   90.93
_cell_angle_beta   90.93
_cell_angle_gamma   108.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIn2Hg
_chemical_formula_sum   'Mn1 In2 Hg1'
_cell_volume   88.58
_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  Mn3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.5  0.16  0.66  1.0
  In  In2  1  0.5  0.84  0.66  1.0
  Hg  Hg0  1  0.09  0.0  0.0  1.0

data_MnIn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   108.77
_cell_angle_beta   90.93
_cell_angle_gamma   90.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnIn2Hg
_chemical_formula_sum   'Mn1 In2 Hg1'
_cell_volume   88.58
_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  0.0  0.0  1.0
  In  In1  1  0.66  0.5  0.16  1.0
  In  In2  1  0.66  0.5  0.84  1.0
  Hg  Hg3  1  0.0  0.09  0.0  1.0

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