data_[Tb6Be6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Be  1.5700  1.0500  0.5900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6888]
_cell_length_b [4.6888]
_cell_length_c [21.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TbBeAs]
_chemical_formula_sum '[Tb6 Be6 As6]'
_cell_volume [413.1241]
_cell_formula_units_Z [6]
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
[
  Tb  Tb0  6  0.0000  0.0000  0.4130  1
  Be  Be1  6  0.0000  0.0000  0.1781  1
  As  As2  6  0.0000  0.0000  0.7196  1
]