data_[Th12Hg6As2C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5947]
_cell_length_b [3.8883]
_cell_length_c [9.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Hg3AsC2]
_chemical_formula_sum '[Th12 Hg6 As2 C4]'
_cell_volume [630.1228]
_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  0.0334  0.0000  0.2572  1
  Th  Th1  4  0.1671  0.5000  0.1262  1
  Th  Th2  4  0.1847  0.5000  0.5406  1
  Hg  Hg3  4  0.1465  0.0000  0.8016  1
  Hg  Hg4  2  0.0000  0.5000  0.5000  1
  As  As5  2  0.0000  0.5000  0.0000  1
  C  C6  4  0.1711  0.0000  0.3159  1
]