data_[Ta6Cr6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.5935]
_cell_length_b [3.1770]
_cell_length_c [6.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TaCrB]
_chemical_formula_sum '[Ta6 Cr6 B6]'
_cell_volume [208.2964]
_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  4  0.0481  0.0000  0.7627  1
  Ta  Ta1  2  0.2500  0.0000  0.1467  1
  Cr  Cr2  4  0.1244  0.5000  0.4282  1
  Cr  Cr3  2  0.2500  0.5000  0.7940  1
  B  B4  4  0.0875  0.5000  0.0517  1
  B  B5  2  0.2500  0.0000  0.5482  1
]