data_[Ca2S2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9242]
_cell_length_b [5.4107]
_cell_length_c [7.4219]
_cell_angle_alpha [76.6836]
_cell_angle_beta [89.3507]
_cell_angle_gamma [75.1752]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSCl]
_chemical_formula_sum '[Ca2 S2 Cl2]'
_cell_volume [148.0528]
_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  1  0.0587  0.3408  0.4428  1.0
  Ca  Ca1  1  0.2073  0.9699  0.0245  1.0
  S  S2  1  0.6392  0.2164  0.2016  1.0
  S  S3  1  0.7720  0.5350  0.0207  1.0
  Cl  Cl4  1  0.3847  0.7331  0.4259  1.0
  Cl  Cl5  1  0.6643  0.1088  0.7261  1.0
]