data_SrInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.46
_cell_angle_alpha   117.09
_cell_angle_beta   117.09
_cell_angle_gamma   52.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrInHg2
_chemical_formula_sum   'Sr1 In1 Hg2'
_cell_volume   111.3
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.52  0.0  0.35  1.0
  Hg  Hg0  1  0.73  0.0  0.31  1.0
  Hg  Hg1  1  0.32  0.0  0.4  1.0

data_SrInHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   5.46
_cell_length_c   5.47
_cell_angle_alpha   117.09
_cell_angle_beta   116.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrInHg2
_chemical_formula_sum   'Sr1 In1 Hg2'
_cell_volume   111.3
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.35  0.52  1.0
  Hg  Hg2  1  0.0  0.31  0.73  1.0
  Hg  Hg3  1  0.0  0.4  0.32  1.0

Sr In Hg Hg
Sr In Hg Hg 0 3 o o o 1 3 o o o 1 2 o o o 