data_[Ta6Al10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.1431]
_cell_length_b [8.5077]
_cell_length_c [3.8025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ta3Al5]
_chemical_formula_sum '[Ta6 Al10]'
_cell_volume [263.4289]
_cell_formula_units_Z [2]
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
[
  Ta  Ta0  4  0.2382  0.0000  0.5000  1.0
  Ta  Ta1  2  0.0000  0.5000  0.0000  1.0
  Al  Al2  4  0.0000  0.2556  0.5000  1.0
  Al  Al3  4  0.2500  0.2500  0.0000  1.0
  Al  Al4  2  0.0000  0.0000  0.0000  1.0
]