data_[Cs1Ca2Co1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4585]
_cell_length_b [7.2699]
_cell_length_c [7.7495]
_cell_angle_alpha [76.0541]
_cell_angle_beta [89.0583]
_cell_angle_gamma [89.4911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCa2CoCl8]
_chemical_formula_sum '[Cs1 Ca2 Co1 Cl8]'
_cell_volume [353.0786]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  2  0.4684  0.0129  0.2388  1.0
  Co  Co2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.0356  0.0196  0.2852  1.0
  Cl  Cl4  2  0.2494  0.2214  0.9154  1.0
  Cl  Cl5  2  0.2516  0.7757  0.0393  1.0
  Cl  Cl6  2  0.4959  0.7447  0.5498  1.0
]