data_[Al3Tc6Ni3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7462]
_cell_length_b [2.7462]
_cell_length_c [25.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlTc2Ni]
_chemical_formula_sum '[Al3 Tc6 Ni3]'
_cell_volume [165.2881]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4962  1
  Tc  Tc1  3  0.0000  0.0000  0.0001  1
  Tc  Tc2  3  0.0000  0.0000  0.2506  1
  Ni  Ni3  3  0.0000  0.0000  0.7531  1
]