data_[Be8Fe3Tc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2232]
_cell_length_b [4.2232]
_cell_length_c [6.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Be8Fe3Tc]
_chemical_formula_sum '[Be8 Fe3 Tc1]'
_cell_volume [106.6290]
_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
[
  Be  Be0  3  0.1630  0.3260  0.2460  1
  Be  Be1  3  0.5027  0.0053  0.7542  1
  Be  Be2  1  0.3333  0.6667  0.0036  1
  Be  Be3  1  0.3333  0.6667  0.4986  1
  Fe  Fe4  1  0.0000  0.0000  0.9406  1
  Fe  Fe5  1  0.6667  0.3333  0.0613  1
  Fe  Fe6  1  0.6667  0.3333  0.4355  1
  Tc  Tc7  1  0.0000  0.0000  0.5599  1
]