data_[Sm2Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2500]
_cell_length_b [5.9245]
_cell_length_c [5.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SmCu3]
_chemical_formula_sum '[Sm2 Cu6]'
_cell_volume [138.9992]
_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
[
  Sm  Sm0  2  0.0000  0.0000  0.6193  1.0
  Cu  Cu1  4  0.0000  0.2145  0.1242  1.0
  Cu  Cu2  2  0.0000  0.5000  0.7877  1.0
]