data_[Ta2W1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  W  2.3600  1.3500  0.7667
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8944]
_cell_length_b [2.8944]
_cell_length_c [7.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ta2WC]
_chemical_formula_sum '[Ta2 W1 C1]'
_cell_volume [64.1356]
_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  1  0.0000  0.0000  0.8588  1
  Ta  Ta1  1  0.5000  0.5000  0.2063  1
  W  W2  1  0.0000  0.0000  0.4985  1
  C  C3  1  0.5000  0.5000  0.9364  1
]