data_[Ca6Nd2Th4As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4517]
_cell_length_b [12.9075]
_cell_length_c [7.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Nd(ThAs3)2]
_chemical_formula_sum '[Ca6 Nd2 Th4 As12]'
_cell_volume [663.1867]
_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
[
  Ca  Ca0  4  0.0000  0.1653  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Nd  Nd2  2  0.0000  0.0000  0.0000  1
  Th  Th3  4  0.0000  0.3333  0.0000  1
  As  As4  8  0.2494  0.1684  0.2429  1
  As  As5  4  0.2440  0.5000  0.2430  1
]