data_[Fe4Te4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2181]
_cell_length_b [6.1278]
_cell_length_c [6.2816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeTeAs]
_chemical_formula_sum '[Fe4 Te4 As4]'
_cell_volume [218.6213]
_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
[
  Fe  Fe0  2  0.2672  0.4925  0.0480  1
  Fe  Fe1  2  0.2806  0.9925  0.5307  1
  Te  Te2  2  0.1482  0.3649  0.6214  1
  Te  Te3  2  0.3422  0.8611  0.9238  1
  As  As4  2  0.1441  0.1392  0.1310  1
  As  As5  2  0.3546  0.6460  0.4163  1
]