data_[K2Ca2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8491]
_cell_length_b [7.0210]
_cell_length_c [9.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KCaPSe4]
_chemical_formula_sum '[K2 Ca2 P2 Se8]'
_cell_volume [418.4484]
_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
[
  K  K0  2  0.2442  0.2500  0.0617  1.0
  Ca  Ca1  2  0.2374  0.2500  0.5515  1.0
  P  P2  2  0.2090  0.7500  0.3213  1.0
  Se  Se3  4  0.0020  0.5003  0.7214  1.0
  Se  Se4  2  0.3967  0.7500  0.5660  1.0
  Se  Se5  2  0.4018  0.7500  0.1643  1.0
]