data_ScAlTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   134.62
_cell_angle_beta   134.62
_cell_angle_gamma   66.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlTc2
_chemical_formula_sum   'Sc1 Al1 Tc2'
_cell_volume   64.15
_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  0.23  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.95  0.12  1.0
  Tc  Tc3  1  0.95  0.0  0.12  1.0

data_ScAlTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   123.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAlTc2
_chemical_formula_sum   'Sc2 Al2 Tc4'
_cell_volume   128.3
_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
  Sc  Sc0  2  0.27  0.5  0.77  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Tc  Tc2  4  0.36  0.47  0.83  1.0

Sc Al Tc Tc
Sc Al Tc Tc 0 3 - o o 0 2 o - o 1 3 - o o 1 2 o - o 2 3 - + o 