data_[Zr8V16As12C12]
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
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6142]
_cell_length_b [5.5678]
_cell_length_c [12.4421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2V4(AsC)3]
_chemical_formula_sum '[Zr8 V16 As12 C12]'
_cell_volume [643.8682]
_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  8  0.0465  0.4187  0.8944  1
  V  V1  8  0.1115  0.0873  0.0842  1
  V  V2  8  0.2231  0.0795  0.4158  1
  As  As3  8  0.1871  0.3956  0.2498  1
  As  As4  4  0.0000  0.0444  0.7500  1
  C  C5  8  0.0874  0.2384  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]