data_[Cu1Mo1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  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 [5.0247]
_cell_length_b [5.1883]
_cell_length_c [5.5491]
_cell_angle_alpha [62.1555]
_cell_angle_beta [65.5015]
_cell_angle_gamma [62.7809]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuMoF6]
_chemical_formula_sum '[Cu1 Mo1 F6]'
_cell_volume [109.9694]
_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
[
  Cu  Cu0  1  0.0000  0.0000  0.0000  1.0
  Mo  Mo1  1  0.5000  0.5000  0.5000  1.0
  F  F2  2  0.1270  0.3747  0.7480  1.0
  F  F3  2  0.2499  0.8894  0.2423  1.0
  F  F4  2  0.4125  0.7272  0.7361  1.0
]