data_[Sm1Th2Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [7.5082]
_cell_length_b [7.5082]
_cell_length_c [3.5949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Sm(ThCu3)2]
_chemical_formula_sum '[Sm1 Th2 Cu6]'
_cell_volume [175.5051]
_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
[
  Sm  Sm0  1  0.0000  0.0000  0.0000  1
  Th  Th1  2  0.3333  0.6667  0.0000  1
  Cu  Cu2  6  0.0000  0.3330  0.5000  1
]