data_[Ag6P2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.8155]
_cell_length_b [21.3074]
_cell_length_c [5.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ag3PSe]
_chemical_formula_sum '[Ag6 P2 Se2]'
_cell_volume [815.3189]
_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
[
  Ag  Ag0  4  0.2174  0.4934  0.3851  1
  Ag  Ag1  2  0.0000  0.5934  0.0790  1
  P  P2  2  0.0000  0.5531  0.6609  1
  Se  Se3  2  0.0000  0.6480  0.4739  1
]