data_[Ca12Mg4Ag12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8234]
_cell_length_b [9.8656]
_cell_length_c [7.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3MgAg3]
_chemical_formula_sum '[Ca12 Mg4 Ag12]'
_cell_volume [762.7763]
_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  0.0000  0.1923  0.5000  1.0
  Ca  Ca1  4  0.0000  0.3002  0.0000  1.0
  Ca  Ca2  4  0.1948  0.5000  0.4927  1.0
  Mg  Mg3  4  0.2125  0.0000  0.9330  1.0
  Ag  Ag4  8  0.2495  0.2666  0.7803  1.0
  Ag  Ag5  4  0.0590  0.0000  0.1958  1.0
]