data_[Ca2Y2Ag2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1856]
_cell_length_b [4.0901]
_cell_length_c [9.2901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaYAgSe3]
_chemical_formula_sum '[Ca2 Y2 Ag2 Se6]'
_cell_volume [302.9954]
_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
[
  Ca  Ca0  2  0.1979  0.2500  0.2496  1.0
  Y  Y1  2  0.3237  0.7500  0.8303  1.0
  Ag  Ag2  2  0.0936  0.2500  0.5859  1.0
  Se  Se3  2  0.0855  0.2500  0.8680  1.0
  Se  Se4  2  0.2717  0.7500  0.5102  1.0
  Se  Se5  2  0.4242  0.7500  0.1526  1.0
]