data_[Ca2Yb2Ag2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Yb  1.1000  1.7500  1.0840
  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 [8.3104]
_cell_length_b [4.1040]
_cell_length_c [9.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaYbAgSe3]
_chemical_formula_sum '[Ca2 Yb2 Ag2 Se6]'
_cell_volume [308.9769]
_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  0.1809  0.2500  0.2067  1
  Yb  Yb1  2  0.3342  0.7500  0.8380  1
  Ag  Ag2  2  0.0984  0.2500  0.5831  1
  Se  Se3  2  0.0861  0.2500  0.8653  1
  Se  Se4  2  0.2532  0.7500  0.5038  1
  Se  Se5  2  0.4185  0.7500  0.1614  1
]