data_[Cs1Ca2Mo1F8]
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
  Mo  2.1600  1.4500  0.7750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2616]
_cell_length_b [5.4478]
_cell_length_c [7.5744]
_cell_angle_alpha [88.7892]
_cell_angle_beta [89.1052]
_cell_angle_gamma [88.8268]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCa2MoF8]
_chemical_formula_sum '[Cs1 Ca2 Mo1 F8]'
_cell_volume [216.9918]
_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
  Ca  Ca1  2  0.4988  0.4981  0.7516  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.1706  0.7609  0.1869  1.0
  F  F4  2  0.1850  0.7729  0.8159  1.0
  F  F5  2  0.3034  0.2618  0.0007  1.0
  F  F6  2  0.4242  0.2855  0.5041  1.0
]