data_[K12As4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1109]
_cell_length_b [4.5097]
_cell_length_c [9.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3AsSe]
_chemical_formula_sum '[K12 As4 Se4]'
_cell_volume [736.6824]
_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
[
  K  K0  4  0.0575  0.0000  0.1464  1
  K  K1  4  0.1017  0.5000  0.5894  1
  K  K2  4  0.2330  0.0000  0.8418  1
  As  As3  4  0.2157  0.0000  0.4643  1
  Se  Se4  4  0.1037  0.5000  0.9076  1
]