data_[Ca2Be1Cu1Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3015]
_cell_length_b [6.3356]
_cell_length_c [6.9811]
_cell_angle_alpha [64.5608]
_cell_angle_beta [63.8477]
_cell_angle_gamma [60.2349]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2BeCuAu6]
_chemical_formula_sum '[Ca2 Be1 Cu1 Au6]'
_cell_volume [209.0769]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  2  0.2767  0.2694  0.1618  1.0
  Be  Be1  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  Au  Au3  2  0.2015  0.7252  0.3156  1.0
  Au  Au4  2  0.2547  0.2654  0.7043  1.0
  Au  Au5  2  0.2677  0.8188  0.6667  1.0
]