data_[Cs1Ag1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7049]
_cell_length_b [5.7133]
_cell_length_c [5.9218]
_cell_angle_alpha [94.4902]
_cell_angle_beta [97.6474]
_cell_angle_gamma [109.4560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsAgSe2]
_chemical_formula_sum '[Cs1 Ag1 Se2]'
_cell_volume [147.4696]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  1  0.0000  0.5000  0.0000  1.0
  Se  Se2  2  0.4923  0.2079  0.0628  1.0
]