data_[Al3V12Tc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.7853]
_cell_length_b [4.8283]
_cell_length_c [9.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Al3V12Tc]
_chemical_formula_sum '[Al3 V12 Tc1]'
_cell_volume [221.4954]
_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  2  0.5000  0.5000  0.2492  1
  Al  Al1  1  0.0000  0.0000  0.0000  1
  V  V2  4  0.0000  0.2461  0.2529  1
  V  V3  2  0.2476  0.5000  0.5000  1
  V  V4  2  0.2482  0.5000  0.0000  1
  V  V5  2  0.5000  0.0000  0.1281  1
  V  V6  2  0.5000  0.0000  0.3773  1
  Tc  Tc7  1  0.0000  0.0000  0.5000  1
]