data_[Ta8V16P12C12]
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
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4413]
_cell_length_b [5.4506]
_cell_length_c [11.6015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2V4(PC)3]
_chemical_formula_sum '[Ta8 V16 P12 C12]'
_cell_volume [574.7714]
_cell_formula_units_Z [4]
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  8  0.0499  0.4156  0.8963  1
  V  V1  8  0.1152  0.0797  0.0954  1
  V  V2  8  0.2166  0.0858  0.4046  1
  P  P3  8  0.1785  0.4048  0.2500  1
  P  P4  4  0.0000  0.0596  0.7500  1
  C  C5  8  0.0845  0.2462  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]