data_[Ca4Ag4P4S16]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.9710]
_cell_length_b [9.2868]
_cell_length_c [9.9088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaAgPS4]
_chemical_formula_sum '[Ca4 Ag4 P4 S16]'
_cell_volume [641.4795]
_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
  Ag  Ag1  4  0.2500  0.2500  0.7500  1
  P  P2  4  0.0000  0.2500  0.3890  1
  S  S3  8  0.0000  0.0597  0.2951  1
  S  S4  8  0.2409  0.2500  0.9897  1
]