data_[Y2Th10As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [7.3316]
_cell_length_b [12.7040]
_cell_length_c [7.3346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YTh5As6]
_chemical_formula_sum '[Y2 Th10 As12]'
_cell_volume [643.9681]
_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
[
  Y  Y0  2  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0000  0.1674  0.5000  1
  Th  Th2  4  0.0000  0.3340  0.0000  1
  Th  Th3  2  0.0000  0.5000  0.5000  1
  As  As4  8  0.2465  0.8354  0.2467  1
  As  As5  4  0.2460  0.0000  0.7518  1
]