data_[K4Ca2As4S12]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2652]
_cell_length_b [7.1207]
_cell_length_c [8.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ca(AsS3)2]
_chemical_formula_sum '[K4 Ca2 As4 S12]'
_cell_volume [616.8362]
_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  4  0.2106  0.5000  0.2077  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  As  As2  4  0.0300  0.0000  0.1749  1.0
  S  S3  8  0.0625  0.2529  0.8072  1.0
  S  S4  4  0.2342  0.0000  0.3608  1.0
]