data_[Cs1Mo1H1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3968]
_cell_length_b [6.4949]
_cell_length_c [6.9830]
_cell_angle_alpha [73.7956]
_cell_angle_beta [74.7695]
_cell_angle_gamma [88.6324]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsMoHCl6]
_chemical_formula_sum '[Cs1 Mo1 H1 Cl6]'
_cell_volume [268.4240]
_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  0.0000  0.0000  1.0
  Mo  Mo1  1  0.5000  0.5000  0.5000  1.0
  H  H2  1  0.0000  0.5000  0.5000  1.0
  Cl  Cl3  2  0.1777  0.3386  0.4492  1.0
  Cl  Cl4  2  0.2842  0.5598  0.8088  1.0
  Cl  Cl5  2  0.4251  0.8423  0.3072  1.0
]