data_AlTcCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   151.79
_cell_angle_beta   104.03
_cell_angle_gamma   82.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTcCl2
_chemical_formula_sum   'Al1 Tc1 Cl2'
_cell_volume   107.67
_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
  Al  Al0  1  0.0  0.0  0.45  1.0
  Tc  Tc3  1  0.51  0.0  0.54  1.0
  Cl  Cl1  1  0.51  0.0  0.63  1.0
  Cl  Cl2  1  0.0  0.0  0.34  1.0

data_AlTcCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   75.97
_cell_angle_beta   75.89
_cell_angle_gamma   75.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTcCl2
_chemical_formula_sum   'Al1 Tc1 Cl2'
_cell_volume   107.67
_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
  Al  Al0  1  0.0  0.0  0.45  1.0
  Tc  Tc1  1  0.0  0.49  0.54  1.0
  Cl  Cl2  1  0.0  0.0  0.34  1.0
  Cl  Cl3  1  0.0  0.49  0.63  1.0

Al Tc Cl Cl
Al Tc Cl Cl 0 3 o o o 1 2 o o o 