data_ScTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   127.63
_cell_angle_beta   127.63
_cell_angle_gamma   77.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Hg
_chemical_formula_sum   'Sc1 Tc2 Hg1'
_cell_volume   68.38
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.13  0.0  0.89  1.0
  Tc  Tc3  1  0.0  0.0  0.77  1.0
  Hg  Hg0  1  0.0  0.13  0.89  1.0

data_ScTc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.83
_cell_angle_alpha   116.19
_cell_angle_beta   116.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Hg
_chemical_formula_sum   'Sc1 Tc2 Hg1'
_cell_volume   68.38
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.77  0.77  0.77  1.0
  Tc  Tc2  1  0.89  0.76  0.76  1.0
  Hg  Hg3  1  0.76  0.89  0.76  1.0

Sc Tc Tc Hg
Sc Tc Tc Hg 0 3 o o - 0 2 o o - 0 1 o o - 1 2 o o o 2 3 o o o 