data_[Be4Cu12]
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 [I4/mmm]
_cell_length_a [3.5120]
_cell_length_b [3.5120]
_cell_length_c [14.2138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BeCu3]
_chemical_formula_sum '[Be4 Cu12]'
_cell_volume [175.3128]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.3723  1.0
  Cu  Cu1  4  0.0000  0.0000  0.1240  1.0
  Cu  Cu2  4  0.0000  0.5000  0.0000  1.0
  Cu  Cu3  4  0.0000  0.5000  0.2500  1.0
]