data_[Th4Fe2Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9830]
_cell_length_b [4.0604]
_cell_length_c [7.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th2FeCu]
_chemical_formula_sum '[Th4 Fe2 Cu2]'
_cell_volume [177.1722]
_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  2  0.2221  0.2500  0.9174  1
  Th  Th1  2  0.2275  0.2500  0.4507  1
  Fe  Fe2  2  0.2985  0.7500  0.7131  1
  Cu  Cu3  2  0.3521  0.7500  0.2113  1
]