data_CrNiNOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiNOF
_chemical_formula_sum   'Cr1 Ni1 N1 O1 F1'
_cell_volume   54.23
_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  0.51  0.5  0.5  1.0
  N  N3  1  0.5  0.5  0.0  1.0
  O  O4  1  0.0  0.5  0.5  1.0
  F  F2  1  0.5  0.0  0.5  1.0

data_CrNiNOF
_symmetry_space_group_name_H-M   Pmmm
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   47
_chemical_formula_structural   CrNiNOF
_chemical_formula_sum   'Cr1 Ni1 N1 O1 F1'
_cell_volume   54.23
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, -y, z'
  4  'x, y, -z'
  5  'x, -y, -z'
  6  '-x, y, z'
  7  '-x, y, -z'
  8  '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  0.5  0.5  0.5  1.0
  N  N2  1  0.5  0.5  0.0  1.0
  O  O3  1  0.0  0.5  0.5  1.0
  F  F4  1  0.5  0.0  0.5  1.0

Cr Ni N O F