data_[Zr4V12C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9282]
_cell_length_b [3.1311]
_cell_length_c [10.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrV3C]
_chemical_formula_sum '[Zr4 V12 C4]'
_cell_volume [263.3081]
_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
[
  Zr  Zr0  4  0.1763  0.2500  0.0179  1.0
  V  V1  4  0.0472  0.2500  0.4188  1.0
  V  V2  4  0.1025  0.7500  0.2357  1.0
  V  V3  4  0.1525  0.7500  0.7772  1.0
  C  C4  4  0.1340  0.2500  0.6338  1.0
]