data_MnInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnInHg2
_chemical_formula_sum   'Mn1 In1 Hg2'
_cell_volume   88.12
_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  In2  1  0.01  0.0  0.0  1.0
  Hg  Hg0  1  0.51  0.09  0.75  1.0
  Hg  Hg1  1  0.51  0.91  0.75  1.0

data_MnInHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   108.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnInHg2
_chemical_formula_sum   'Mn1 In1 Hg2'
_cell_volume   88.12
_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  0.0  0.01  0.0  1.0
  Hg  Hg2  1  0.75  0.51  0.09  1.0
  Hg  Hg3  1  0.75  0.51  0.91  1.0

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