data_[Cs2Cu4Mo2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8451]
_cell_length_b [7.2695]
_cell_length_c [10.4802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCu2MoBr8]
_chemical_formula_sum '[Cs2 Cu4 Mo2 Br16]'
_cell_volume [817.4533]
_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
[
  Cs  Cs0  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  4  0.1276  0.5000  0.8037  1.0
  Mo  Mo2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0269  0.2450  0.1756  1.0
  Br  Br4  4  0.1774  0.5000  0.5959  1.0
  Br  Br5  4  0.2326  0.0000  0.9951  1.0
]