data_[Ta4Be2B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7622]
_cell_length_b [3.2524]
_cell_length_c [6.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ta2BeB]
_chemical_formula_sum '[Ta4 Be2 B2]'
_cell_volume [97.0406]
_cell_formula_units_Z [2]
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  2  0.2049  0.2500  0.4316  1
  Ta  Ta1  2  0.2116  0.2500  0.9220  1
  Be  Be2  2  0.3727  0.7500  0.2200  1
  B  B3  2  0.3713  0.7500  0.7167  1
]