data_[Lu2Cu8B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0483]
_cell_length_b [5.0483]
_cell_length_c [7.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LuCu4B]
_chemical_formula_sum '[Lu2 Cu8 B2]'
_cell_volume [159.3297]
_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
[
  Lu  Lu0  1  0.0000  0.0000  0.0000  1
  Lu  Lu1  1  0.0000  0.0000  0.5000  1
  Cu  Cu2  6  0.0000  0.5000  0.2870  1
  Cu  Cu3  2  0.3333  0.6667  0.0000  1
  B  B4  2  0.3333  0.6667  0.5000  1
]