data_AlTc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTc2B
_chemical_formula_sum   'Al1 Tc2 B1'
_cell_volume   51.29
_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  0.61  1.0
  Tc  Tc2  1  0.52  0.0  0.49  1.0
  Tc  Tc3  1  0.52  0.0  0.74  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_AlTc2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTc2B
_chemical_formula_sum   'Al1 Tc2 B1'
_cell_volume   51.29
_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  0.61  1.0
  Tc  Tc1  1  0.52  0.0  0.49  1.0
  Tc  Tc2  1  0.52  0.0  0.74  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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