data_[Er4Th2Sc5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3816]
_cell_length_b [8.3815]
_cell_length_c [11.2866]
_cell_angle_alpha [83.9420]
_cell_angle_beta [88.2928]
_cell_angle_gamma [78.6928]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er4Th2Sc5]
_chemical_formula_sum '[Er4 Th2 Sc5]'
_cell_volume [311.9211]
_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
[
  Er  Er0  2  0.1578  0.1989  0.4672  1
  Er  Er1  2  0.3267  0.7404  0.8170  1
  Th  Th2  2  0.0183  0.3588  0.8861  1
  Sc  Sc3  2  0.3086  0.9106  0.2707  1
  Sc  Sc4  2  0.4922  0.5484  0.3668  1
  Sc  Sc5  1  0.5000  0.0000  0.0000  1
]