data_[Th6As2C4]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.6729]
_cell_length_b [10.5161]
_cell_length_c [6.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Th3AsC2]
_chemical_formula_sum '[Th6 As2 C4]'
_cell_volume [259.0575]
_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  2  0.0000  0.4034  0.7446  1
  Th  Th1  2  0.5000  0.0824  0.6575  1
  Th  Th2  2  0.5000  0.3057  0.2677  1
  As  As3  2  0.0000  0.1392  0.0060  1
  C  C4  2  0.0000  0.2155  0.5128  1
  C  C5  2  0.5000  0.4957  0.0127  1
]