data_[Be6Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.3090]
_cell_length_b [2.5473]
_cell_length_c [5.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeCu]
_chemical_formula_sum '[Be6 Cu6]'
_cell_volume [116.7839]
_cell_formula_units_Z [6]
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
[
  Be  Be0  2  0.0131  0.0000  0.0178  1.0
  Be  Be1  2  0.3359  0.0000  0.7069  1.0
  Be  Be2  2  0.3909  0.0000  0.2395  1.0
  Cu  Cu3  2  0.0192  0.0000  0.5806  1.0
  Cu  Cu4  2  0.1911  0.5000  0.3548  1.0
  Cu  Cu5  2  0.2165  0.5000  0.9338  1.0
]