data_[Ca12In4Ag12]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7514]
_cell_length_b [4.4728]
_cell_length_c [15.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3InAg3]
_chemical_formula_sum '[Ca12 In4 Ag12]'
_cell_volume [754.1449]
_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
[
  Ca  Ca0  4  0.0178  0.5000  0.3799  1
  Ca  Ca1  4  0.1098  0.5000  0.9240  1
  Ca  Ca2  4  0.2381  0.5000  0.2261  1
  In  In3  4  0.2321  0.0000  0.3968  1
  Ag  Ag4  4  0.0201  0.0000  0.2292  1
  Ag  Ag5  4  0.1095  0.0000  0.0762  1
  Ag  Ag6  4  0.1243  0.0000  0.5451  1
]