data_[Pa3Ta3Be51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5532]
_cell_length_b [7.5532]
_cell_length_c [11.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PaTaBe17]
_chemical_formula_sum '[Pa3 Ta3 Be51]'
_cell_volume [546.1567]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3377  1
  Pa  Pa1  3  0.0000  0.0000  0.6602  1
  Be  Be2  18  0.0039  0.2870  0.0000  1
  Be  Be3  9  0.0022  0.5011  0.8405  1
  Be  Be4  9  0.0037  0.5018  0.1564  1
  Be  Be5  9  0.1679  0.3358  0.8346  1
  Be  Be6  3  0.0000  0.0000  0.1000  1
  Be  Be7  3  0.0000  0.0000  0.9075  1
]