data_[Ta6Co6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9422]
_cell_length_b [3.2495]
_cell_length_c [10.2192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaCoB]
_chemical_formula_sum '[Ta6 Co6 B6]'
_cell_volume [197.3178]
_cell_formula_units_Z [6]
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  0.0301  0.7500  0.7105  1
  Ta  Ta1  2  0.3457  0.2500  0.0803  1
  Ta  Ta2  2  0.4688  0.2500  0.3805  1
  Co  Co3  2  0.0007  0.7500  0.0917  1
  Co  Co4  2  0.1451  0.7500  0.4598  1
  Co  Co5  2  0.3596  0.2500  0.7994  1
  B  B6  2  0.2321  0.7500  0.9205  1
  B  B7  2  0.2373  0.2500  0.5803  1
  B  B8  2  0.2662  0.7500  0.2507  1
]