data_[Ca2Ag2Sb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4427]
_cell_length_b [4.1167]
_cell_length_c [9.1251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAgSbSe3]
_chemical_formula_sum '[Ca2 Ag2 Sb2 Se6]'
_cell_volume [310.3906]
_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  0.1879  0.2500  0.2505  1.0
  Ag  Ag1  2  0.0886  0.2500  0.5885  1.0
  Sb  Sb2  2  0.3259  0.7500  0.8474  1.0
  Se  Se3  2  0.0985  0.2500  0.8887  1.0
  Se  Se4  2  0.2563  0.7500  0.4958  1.0
  Se  Se5  2  0.4232  0.7500  0.1542  1.0
]