data_SrTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Hg
_chemical_formula_sum   'Sr1 Tc2 Hg1'
_cell_volume   78.41
_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  Sr1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.85  0.0  0.65  1.0
  Tc  Tc3  1  0.85  0.0  0.1  1.0
  Hg  Hg0  1  0.0  0.0  0.87  1.0

data_SrTc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Hg
_chemical_formula_sum   'Sr1 Tc2 Hg1'
_cell_volume   78.41
_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
  Tc  Tc1  1  0.85  0.0  0.1  1.0
  Tc  Tc2  1  0.85  0.0  0.65  1.0
  Hg  Hg3  1  0.0  0.0  0.87  1.0

Sr Tc Tc Hg
Sr Tc Tc Hg 0 2 - o o 0 3 o o - 1 1 o + o 1 1 + o o 1 3 + o o 