data_BaAs3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs3F
_chemical_formula_sum   'Ba1 As3 F1'
_cell_volume   114.4
_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
  Ba  Ba3  1  0.43  0.43  0.43  1.0
  As  As0  1  0.0  0.43  0.0  1.0
  As  As1  1  0.0  0.0  0.43  1.0
  As  As2  1  0.43  0.0  0.0  1.0
  F  F4  1  0.0  0.0  0.0  1.0

data_BaAs3F
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaAs3F
_chemical_formula_sum   'Ba3 As9 F3'
_cell_volume   343.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.43  1.0
  As  As1  9  0.19  0.38  0.81  1.0
  F  F2  3  0.0  0.0  0.0  1.0

Ba As As As F
BaAs3F crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent As(1) atoms to form a mixture of distorted corner and face-sharing BaAs12 cuboctahedra. There are a spread of Ba(1)-As(1) bond distances ranging from 2.93-3.93 Å. As(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one F(1) atom. The As(1)-F(1) bond length is 2.07 Å. F(1) is bonded in a distorted T-shaped geometry to three equivalent As(1) atoms.