data_[Cs1K3Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.7868]
_cell_length_b [9.7329]
_cell_length_c [21.6226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CsK3Se2]
_chemical_formula_sum '[Cs1 K3 Se2]'
_cell_volume [1217.8466]
_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  0.3374  1
  K  K1  2  0.5000  0.2474  0.5054  1
  K  K2  1  0.0000  0.5000  0.6437  1
  Se  Se3  1  0.5000  0.0000  0.4152  1
  Se  Se4  1  0.5000  0.5000  0.5929  1
]