data_[Th12Cr4B28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6258]
_cell_length_b [16.3885]
_cell_length_c [9.6363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th3CrB7]
_chemical_formula_sum '[Th12 Cr4 B28]'
_cell_volume [572.6028]
_cell_formula_units_Z [4]
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  8  0.0000  0.1028  0.0617  1
  Th  Th1  4  0.0000  0.2444  0.7500  1
  Cr  Cr2  4  0.0000  0.0565  0.7500  1
  B  B3  8  0.0000  0.2752  0.0310  1
  B  B4  8  0.0000  0.3681  0.1553  1
  B  B5  8  0.0000  0.4735  0.1041  1
  B  B6  4  0.0000  0.4670  0.7500  1
]