data_[Ta1Be4Ni15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5279]
_cell_length_b [3.5279]
_cell_length_c [16.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TaBe4Ni15]
_chemical_formula_sum '[Ta1 Be4 Ni15]'
_cell_volume [211.4889]
_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  0.0000  1
  Be  Be1  2  0.0000  0.0000  0.2113  1
  Be  Be2  2  0.0000  0.0000  0.4024  1
  Ni  Ni3  4  0.0000  0.5000  0.1112  1
  Ni  Ni4  4  0.0000  0.5000  0.3062  1
  Ni  Ni5  2  0.0000  0.5000  0.5000  1
  Ni  Ni6  2  0.5000  0.5000  0.2089  1
  Ni  Ni7  2  0.5000  0.5000  0.4037  1
  Ni  Ni8  1  0.5000  0.5000  0.0000  1
]