data_[Th4Zr2Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.5631]
_cell_length_b [9.1958]
_cell_length_c [5.3169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Th2ZrSc3]
_chemical_formula_sum '[Th4 Zr2 Sc6]'
_cell_volume [320.8874]
_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  0.2474  0.3350  0.0000  1
  Zr  Zr1  2  0.0000  0.5000  0.5000  1
  Sc  Sc2  4  0.2488  0.6674  0.0000  1
  Sc  Sc3  2  0.0000  0.0000  0.0000  1
]