data_[Na8Ca4As4S16]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5647]
_cell_length_b [8.1696]
_cell_length_c [11.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2CaAsS4]
_chemical_formula_sum '[Na8 Ca4 As4 S16]'
_cell_volume [690.3973]
_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
[
  Na  Na0  4  0.0000  0.0000  0.0000  1
  Na  Na1  4  0.2500  0.2500  0.7500  1
  Ca  Ca2  4  0.0000  0.0000  0.5000  1
  As  As3  4  0.2500  0.2500  0.2500  1
  S  S4  8  0.0000  0.0337  0.2501  1
  S  S5  8  0.2485  0.2500  0.4762  1
]