data_[Cs4Te4P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3777]
_cell_length_b [7.6594]
_cell_length_c [9.1637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTePSe3]
_chemical_formula_sum '[Cs4 Te4 P4 Se12]'
_cell_volume [857.6841]
_cell_formula_units_Z [4]
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  4  0.1954  0.5000  0.2571  1.0
  Te  Te1  4  0.0000  0.1922  0.5000  1.0
  P  P2  4  0.0226  0.0000  0.1347  1.0
  Se  Se3  8  0.0709  0.2292  0.8323  1.0
  Se  Se4  4  0.1973  0.0000  0.2659  1.0
]