data_[Cs1Mo1H1Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7291]
_cell_length_b [6.7589]
_cell_length_c [7.2591]
_cell_angle_alpha [106.6171]
_cell_angle_beta [104.2317]
_cell_angle_gamma [90.8644]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsMoHBr6]
_chemical_formula_sum '[Cs1 Mo1 H1 Br6]'
_cell_volume [305.3550]
_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  0.5000  0.0000  0.0000  1
  Mo  Mo1  1  0.0000  0.5000  0.5000  1
  H  H2  1  0.5000  0.5000  0.5000  1
  Br  Br3  2  0.0693  0.1460  0.3036  1
  Br  Br4  2  0.2167  0.4472  0.8153  1
  Br  Br5  2  0.3268  0.6721  0.4440  1
]