data_TaIn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   135.94
_cell_angle_beta   135.94
_cell_angle_gamma   64.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn2Hg
_chemical_formula_sum   'Ta1 In2 Hg1'
_cell_volume   84.29
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.1  0.38  1.0
  In  In2  1  0.1  0.0  0.38  1.0
  Hg  Hg0  1  0.0  0.0  0.76  1.0

data_TaIn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   122.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaIn2Hg
_chemical_formula_sum   'Ta2 In4 Hg2'
_cell_volume   168.57
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  In  In1  4  0.45  0.45  0.27  1.0
  Hg  Hg2  2  0.0  0.0  0.76  1.0

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