data_[Ca4Ag8Sn4Se16]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.9913]
_cell_length_b [8.1599]
_cell_length_c [11.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaAg2SnSe4]
_chemical_formula_sum '[Ca4 Ag8 Sn4 Se16]'
_cell_volume [768.8450]
_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  0.0000  0.0000  1.0
  Ag  Ag1  4  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  4  0.2500  0.2500  0.7500  1.0
  Sn  Sn3  4  0.2500  0.2500  0.2500  1.0
  Se  Se4  8  0.0000  0.0003  0.2492  1.0
  Se  Se5  8  0.2361  0.2500  0.4899  1.0
]