data_CrMoF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   56.06
_cell_angle_beta   56.06
_cell_angle_gamma   56.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoF6
_chemical_formula_sum   'Cr1 Mo1 F6'
_cell_volume   111.77
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.03  1.0
  F  F2  1  0.04  0.63  0.25  1.0
  F  F3  1  0.96  0.37  0.82  1.0
  F  F4  1  0.33  0.42  0.82  1.0
  F  F5  1  0.67  0.58  0.25  1.0
  F  F6  1  0.29  0.79  0.25  1.0
  F  F7  1  0.71  0.21  0.82  1.0

data_CrMoF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.58
_cell_angle_alpha   61.97
_cell_angle_beta   61.97
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMoF6
_chemical_formula_sum   'Cr1 Mo1 F6'
_cell_volume   111.77
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.97  0.03  1.0
  F  F2  1  0.21  0.75  0.33  1.0
  F  F3  1  0.37  0.75  0.92  1.0
  F  F4  1  0.42  0.75  0.5  1.0
  F  F5  1  0.58  0.18  0.57  1.0
  F  F6  1  0.63  0.18  0.15  1.0
  F  F7  1  0.79  0.18  0.74  1.0

Cr Mo F F F F F F