data_BaAgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgAs2
_chemical_formula_sum   'Ba1 Ag1 As2'
_cell_volume   102.69
_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  0.86  0.86  0.86  1.0
  Ag  Ag0  1  0.72  0.72  0.72  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.58  0.58  0.58  1.0

data_BaAgAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaAgAs2
_chemical_formula_sum   'Ba3 Ag3 As6'
_cell_volume   308.07
_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  0.14  1.0
  Ag  Ag1  3  0.0  0.0  0.28  1.0
  As  As2  3  0.0  0.0  0.0  1.0
  As  As3  3  0.0  0.0  0.42  1.0

Ba Ag As As
Ba Ag As As 0 1 o o o 0 2 + + + 1 3 o o o 
BaAgAs2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Ag(1), one As(1), and three equivalent As(2) atoms. The Ba(1)-Ag(1) bond length is 1.82 Å. The Ba(1)-As(1) bond length is 1.82 Å. All Ba(1)-As(2) bond lengths are 3.10 Å. Ag(1) is bonded in a distorted linear geometry to one Ba(1) and one As(2) atom. The Ag(1)-As(2) bond length is 1.82 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second As site, As(2) is bonded to three equivalent Ba(1) and one Ag(1) atom to form distorted corner-sharing AsBa3Ag tetrahedra.