data_[Ca4Be2In2Au12]
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
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9809]
_cell_length_b [6.3649]
_cell_length_c [7.1924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2BeInAu6]
_chemical_formula_sum '[Ca4 Be2 In2 Au12]'
_cell_volume [448.6817]
_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
[
  Ca  Ca0  4  0.2493  0.5000  0.8093  1
  Be  Be1  2  0.0000  0.0000  0.5000  1
  In  In2  2  0.0000  0.5000  0.0000  1
  Au  Au3  8  0.0683  0.2678  0.3605  1
  Au  Au4  4  0.2283  0.0000  0.7276  1
]