data_[Ta4Fe4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1734]
_cell_length_b [4.1734]
_cell_length_c [11.3107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TaFeAs]
_chemical_formula_sum '[Ta4 Fe4 As4]'
_cell_volume [170.6063]
_cell_formula_units_Z [4]
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  2  0.0000  0.0000  0.0000  1
  Ta  Ta1  2  0.0000  0.0000  0.2500  1
  Fe  Fe2  4  0.3333  0.6667  0.1281  1
  As  As3  4  0.3333  0.6667  0.6079  1
]