data_[Th12As2P4C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5732]
_cell_length_b [3.9409]
_cell_length_c [8.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6AsP2C3]
_chemical_formula_sum '[Th12 As2 P4 C6]'
_cell_volume [539.8016]
_cell_formula_units_Z [2]
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
[
  Th  Th0  4  0.0071  0.0000  0.7282  1
  Th  Th1  4  0.1608  0.5000  0.5983  1
  Th  Th2  4  0.1752  0.5000  0.0684  1
  As  As3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1663  0.0000  0.3325  1
  C  C5  4  0.1677  0.0000  0.8323  1
  C  C6  2  0.0000  0.5000  0.5000  1
]