data_CrNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   56.73
_cell_angle_beta   56.73
_cell_angle_gamma   56.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiF6
_chemical_formula_sum   'Cr1 Ni1 F6'
_cell_volume   101.7
_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
  Ni  Ni1  1  0.0  0.0  0.75  1.0
  F  F2  1  0.56  0.46  0.57  1.0
  F  F3  1  0.38  0.29  0.57  1.0
  F  F4  1  0.06  0.26  0.57  1.0
  F  F5  1  0.94  0.74  0.92  1.0
  F  F6  1  0.62  0.71  0.92  1.0
  F  F7  1  0.44  0.54  0.92  1.0

data_CrNiF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.38
_cell_angle_alpha   61.64
_cell_angle_beta   61.64
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiF6
_chemical_formula_sum   'Cr1 Ni1 F6'
_cell_volume   101.7
_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
  Ni  Ni1  1  0.0  0.25  0.75  1.0
  F  F2  1  0.26  0.08  0.6  1.0
  F  F3  1  0.29  0.08  0.25  1.0
  F  F4  1  0.46  0.08  0.9  1.0
  F  F5  1  0.54  0.43  0.59  1.0
  F  F6  1  0.71  0.43  0.24  1.0
  F  F7  1  0.74  0.43  0.89  1.0

Cr Ni F F F F F F