data_[Th3Be3Ga6Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Be  1.5700  1.0500  0.5900
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1170]
_cell_length_b [4.1170]
_cell_length_c [25.0919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ThBe(GaCu2)2]
_chemical_formula_sum '[Th3 Be3 Ga6 Cu12]'
_cell_volume [368.3243]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Be  Be1  3  -0.0000  -0.0000  0.5000  1
  Ga  Ga2  6  0.0000  0.0000  0.2423  1
  Cu  Cu3  6  0.0000  0.0000  0.1385  1
  Cu  Cu4  6  0.0000  0.0000  0.4102  1
]