data_[Ta4B1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0102]
_cell_length_b [3.1448]
_cell_length_c [5.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ta4BC]
_chemical_formula_sum '[Ta4 B1 C1]'
_cell_volume [86.2002]
_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
[
  Ta  Ta0  2  0.2522  0.5000  0.8379  1.0
  Ta  Ta1  2  0.2590  0.0000  0.3321  1.0
  B  B2  1  0.0000  0.5000  0.5000  1.0
  C  C3  1  0.0000  0.0000  0.0000  1.0
]