data_[Cu2Ag2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  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 [I-4]
_cell_length_a [5.9459]
_cell_length_b [5.9459]
_cell_length_c [8.7966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CuAgPS4]
_chemical_formula_sum '[Cu2 Ag2 P2 S8]'
_cell_volume [310.9898]
_cell_formula_units_Z [2]
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
[
  Cu  Cu0  2  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  2  0.0000  0.0000  0.0000  1.0
  P  P2  2  0.0000  0.5000  0.2500  1.0
  S  S3  8  0.1927  0.2732  0.3705  1.0
]