data_AlReTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlReTc2
_chemical_formula_sum   'Al1 Re1 Tc2'
_cell_volume   59.34
_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  0.43  1.0
  Re  Re1  1  0.47  0.0  0.22  1.0
  Tc  Tc2  1  0.0  0.0  0.79  1.0
  Tc  Tc3  1  0.47  0.0  0.58  1.0

data_AlReTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlReTc2
_chemical_formula_sum   'Al1 Re1 Tc2'
_cell_volume   59.34
_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  0.43  1.0
  Tc  Tc1  1  0.0  0.0  0.79  1.0
  Re  Re2  1  0.47  0.0  0.22  1.0
  Tc  Tc3  1  0.47  0.0  0.58  1.0

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