data_[Na4Ca2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1421]
_cell_length_b [8.3983]
_cell_length_c [8.4891]
_cell_angle_alpha [86.6303]
_cell_angle_beta [84.8692]
_cell_angle_gamma [83.1601]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2CaS3]
_chemical_formula_sum '[Na4 Ca2 S6]'
_cell_volume [291.6870]
_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
[
  Na  Na0  2  0.3772  0.1816  0.2940  1.0
  Na  Na1  1  0.0000  0.0000  0.0000  1.0
  Na  Na2  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca3  2  0.2457  0.6259  0.3510  1.0
  S  S4  2  0.1804  0.6047  0.6775  1.0
  S  S5  2  0.3240  0.1376  0.7219  1.0
  S  S6  2  0.4688  0.2306  0.9309  1.0
]