data_[Ca1Sn1P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.9740]
_cell_length_b [5.9740]
_cell_length_c [8.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CaSn(PS4)2]
_chemical_formula_sum '[Ca1 Sn1 P2 S8]'
_cell_volume [272.3584]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Sn  Sn1  1  0.0000  0.0000  0.5000  1
  P  P2  2  0.3333  0.6667  0.7566  1
  S  S3  6  0.0001  0.6721  0.3046  1
  S  S4  2  0.3333  0.6667  0.9830  1
]