data_[Th4Co6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9838]
_cell_length_b [3.9777]
_cell_length_c [10.6265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2(CoAs)3]
_chemical_formula_sum '[Th4 Co6 As6]'
_cell_volume [288.4856]
_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  0.2431  0.0000  0.2238  1
  Co  Co1  4  0.1428  0.0000  0.9392  1
  Co  Co2  2  0.0000  0.0000  0.5000  1
  As  As3  4  0.1455  0.5000  0.4121  1
  As  As4  2  0.0000  0.5000  0.0000  1
]