data_AsCOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   7.79
_cell_length_c   14.41
_cell_angle_alpha   90.0
_cell_angle_beta   93.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsCOF4
_chemical_formula_sum   'As4 C4 O4 F16'
_cell_volume   583.4
_cell_formula_units_Z   4
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
  As  As0  1  0.66  0.44  0.67  1.0
  As  As1  1  0.24  0.34  0.9  1.0
  As  As2  1  0.68  0.35  0.71  1.0
  As  As3  1  0.1  0.45  0.48  1.0
  C  C4  1  0.08  0.16  0.82  1.0
  C  C5  1  0.69  0.05  0.37  1.0
  C  C6  1  0.25  0.64  0.56  1.0
  C  C7  1  0.65  0.74  0.01  1.0
  O  O8  1  0.93  0.29  0.07  1.0
  O  O9  1  0.84  0.19  0.12  1.0
  O  O10  1  0.41  0.5  0.31  1.0
  O  O11  1  0.5  0.6  0.26  1.0
  F  F12  1  0.76  0.41  0.18  1.0
  F  F13  1  0.14  0.3  0.39  1.0
  F  F14  1  0.58  0.39  0.2  1.0
  F  F15  1  0.2  0.49  0.99  1.0
  F  F16  1  0.95  0.25  0.18  1.0
  F  F17  1  0.96  0.15  0.39  1.0
  F  F18  1  0.39  0.54  0.2  1.0
  F  F19  1  0.38  0.64  0.99  1.0
  F  F20  1  0.58  0.91  0.46  1.0
  F  F21  1  0.33  0.8  0.11  1.0
  F  F22  1  0.76  0.89  0.92  1.0
  F  F23  1  0.01  0.99  0.27  1.0
  F  F24  1  0.4  0.15  0.78  1.0
  F  F25  1  0.5  0.05  0.79  1.0
  F  F26  1  0.94  0.64  0.6  1.0
  F  F27  1  0.84  0.74  0.59  1.0

data_AsCOF4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.21
_cell_length_b   7.79
_cell_length_c   14.41
_cell_angle_alpha   90.0
_cell_angle_beta   93.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsCOF4
_chemical_formula_sum   'As4 C4 O4 F16'
_cell_volume   583.4
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  As  As0  2  0.07  0.94  0.71  1.0
  As  As1  2  0.49  0.05  0.48  1.0
  C  C2  2  0.09  0.24  0.37  1.0
  C  C3  2  0.48  0.34  0.82  1.0
  O  O4  2  0.24  0.1  0.12  1.0
  O  O5  2  0.33  0.21  0.07  1.0
  F  F6  2  0.03  0.09  0.8  1.0
  F  F7  2  0.16  0.41  0.92  1.0
  F  F8  2  0.21  0.25  0.8  1.0
  F  F9  2  0.22  0.14  0.01  1.0
  F  F10  2  0.23  0.76  0.59  1.0
  F  F11  2  0.33  0.65  0.6  1.0
  F  F12  2  0.41  0.99  0.01  1.0
  F  F13  2  0.41  0.51  0.27  1.0

As As As As C C C C O O O O F F F F F F F F F F F F F F F F