data_ScTc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   7.57
_cell_length_c   7.57
_cell_angle_alpha   23.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Cl
_chemical_formula_sum   'Sc1 Tc2 Cl1'
_cell_volume   69.62
_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  0.53  0.0  0.13  1.0
  Tc  Tc2  1  0.0  0.0  0.8  1.0
  Tc  Tc3  1  0.53  0.0  0.85  1.0
  Cl  Cl0  1  0.0  0.0  0.52  1.0

data_ScTc2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.07
_cell_length_c   7.57
_cell_angle_alpha   101.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Cl
_chemical_formula_sum   'Sc1 Tc2 Cl1'
_cell_volume   69.62
_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  0.47  0.13  0.13  1.0
  Tc  Tc1  1  0.0  0.8  0.8  1.0
  Tc  Tc2  1  0.47  0.85  0.85  1.0
  Cl  Cl3  1  0.0  0.52  0.52  1.0

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