data_[Ca4In5Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8152]
_cell_length_b [3.6657]
_cell_length_c [10.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4In5Au2]
_chemical_formula_sum '[Ca4 In5 Au2]'
_cell_volume [292.7460]
_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  0.1694  0.5000  0.8713  1.0
  Ca  Ca1  2  0.2467  0.5000  0.4459  1.0
  In  In2  2  0.1886  0.0000  0.1601  1.0
  In  In3  2  0.4451  0.0000  0.6955  1.0
  In  In4  1  0.5000  0.0000  0.0000  1.0
  Au  Au5  2  0.0646  0.0000  0.6385  1.0
]