data_[Ta3Mn8Al1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7716]
_cell_length_b [4.7716]
_cell_length_c [7.8748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta3Mn8Al]
_chemical_formula_sum '[Ta3 Mn8 Al1]'
_cell_volume [155.2730]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.9248  1.0
  Ta  Ta1  1  0.3333  0.6667  0.0649  1.0
  Ta  Ta2  1  0.3333  0.6667  0.4416  1.0
  Mn  Mn3  3  0.0099  0.5050  0.7484  1.0
  Mn  Mn4  3  0.3197  0.1599  0.2509  1.0
  Mn  Mn5  1  0.6667  0.3333  0.0060  1.0
  Mn  Mn6  1  0.6667  0.3333  0.5017  1.0
  Al  Al7  1  0.0000  0.0000  0.5629  1.0
]