data_[La6Er2Th4As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  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 [7.4058]
_cell_length_b [12.8383]
_cell_length_c [7.4444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3Er(ThAs3)2]
_chemical_formula_sum '[La6 Er2 Th4 As12]'
_cell_volume [667.7164]
_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
[
  La  La0  4  0.0000  0.1673  0.5000  1
  La  La1  2  0.0000  0.5000  0.5000  1
  Er  Er2  2  0.0000  0.0000  0.0000  1
  Th  Th3  4  0.0000  0.3336  0.0000  1
  As  As4  8  0.2439  0.1646  0.2383  1
  As  As5  4  0.2492  0.0000  0.7604  1
]