data_[Cs1Mo1H2Br8]
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 [6.9355]
_cell_length_b [7.0534]
_cell_length_c [9.9932]
_cell_angle_alpha [77.0266]
_cell_angle_beta [75.0209]
_cell_angle_gamma [73.3825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsMo(HBr4)2]
_chemical_formula_sum '[Cs1 Mo1 H2 Br8]'
_cell_volume [446.4906]
_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  0.5000  1.0
  Mo  Mo1  1  0.0000  0.0000  0.0000  1.0
  H  H2  2  0.4672  0.7378  0.7654  1.0
  Br  Br3  2  0.0671  0.2373  0.1249  1.0
  Br  Br4  2  0.1027  0.2192  0.7700  1.0
  Br  Br5  2  0.3686  0.7997  0.9838  1.0
  Br  Br6  2  0.4624  0.2967  0.3819  1.0
]