data_[Ca6Ag6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1454]
_cell_length_b [4.0984]
_cell_length_c [7.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaAg]
_chemical_formula_sum '[Ca6 Ag6]'
_cell_volume [339.9086]
_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
[
  Ca  Ca0  2  0.0104  0.0000  0.3906  1.0
  Ca  Ca1  2  0.1863  0.0000  0.0342  1.0
  Ca  Ca2  2  0.3689  0.0000  0.6862  1.0
  Ag  Ag3  2  0.1537  0.5000  0.6969  1.0
  Ag  Ag4  2  0.2216  0.5000  0.3685  1.0
  Ag  Ag5  2  0.3924  0.5000  0.9902  1.0
]