data_[Th1Sc1Ni10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.9874]
_cell_length_b [4.8399]
_cell_length_c [8.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ThScNi10]
_chemical_formula_sum '[Th1 Sc1 Ni10]'
_cell_volume [162.0406]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Sc  Sc1  1  0.0000  0.5000  0.5000  1
  Ni  Ni2  4  0.5000  0.2518  0.2556  1
  Ni  Ni3  2  0.0000  0.0000  0.3408  1
  Ni  Ni4  2  0.0000  0.5000  0.1772  1
  Ni  Ni5  1  0.5000  0.0000  0.5000  1
  Ni  Ni6  1  0.5000  0.5000  0.0000  1
]