data_[Ca2Sb2S4Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5528]
_cell_length_b [5.2485]
_cell_length_c [8.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaSbS2Cl]
_chemical_formula_sum '[Ca2 Sb2 S4 Cl2]'
_cell_volume [289.3580]
_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
[
  Ca  Ca0  2  0.3005  0.2500  0.0769  1.0
  Sb  Sb1  2  0.3083  0.2500  0.5756  1.0
  S  S2  2  0.4233  0.7500  0.5802  1.0
  S  S3  2  0.4644  0.7500  0.1528  1.0
  Cl  Cl4  2  0.0561  0.7500  0.8357  1.0
]