data_[Th12Si2As4P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3164]
_cell_length_b [4.1934]
_cell_length_c [8.4192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6SiAs2P3]
_chemical_formula_sum '[Th12 Si2 As4 P6]'
_cell_volume [629.3487]
_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  0.0022  0.0000  0.7491  1
  Th  Th1  4  0.1634  0.5000  0.5900  1
  Th  Th2  4  0.1670  0.5000  0.0755  1
  Si  Si3  2  0.0000  0.5000  0.0000  1
  As  As4  4  0.1676  0.0000  0.3348  1
  P  P5  4  0.1675  0.0000  0.8329  1
  P  P6  2  0.0000  0.5000  0.5000  1
]