data_[Ta4V6B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0117]
_cell_length_b [3.1864]
_cell_length_c [6.0714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2V3B2]
_chemical_formula_sum '[Ta4 V6 B4]'
_cell_volume [172.9540]
_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  4  0.1353  0.5000  0.3594  1.0
  V  V1  4  0.1757  0.5000  0.8562  1.0
  V  V2  2  0.0000  0.0000  0.0000  1.0
  B  B3  4  0.0680  0.0000  0.6285  1.0
]