data_Ba4CaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4CaAs
_chemical_formula_sum   'Ba4 Ca1 As1'
_cell_volume   286.21
_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  Ba1  1  0.94  0.94  0.52  1.0
  Ba  Ba2  1  0.94  0.52  0.94  1.0
  Ba  Ba3  1  0.52  0.94  0.94  1.0
  Ba  Ba4  1  0.52  0.52  0.52  1.0
  Ca  Ca5  1  0.0  0.0  0.0  1.0
  As  As0  1  0.62  0.62  0.62  1.0

data_Ba4CaAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   18.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba4CaAs
_chemical_formula_sum   'Ba12 Ca3 As3'
_cell_volume   858.62
_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  9  0.19  0.39  0.87  1.0
  Ba  Ba1  3  0.0  0.0  0.48  1.0
  Ca  Ca2  3  0.0  0.0  0.0  1.0
  As  As3  3  0.0  0.0  0.38  1.0

Ba Ba Ba Ba Ca As
Ba Ba Ba Ba Ca As 0 5 o o o 0 1 o o o 0 3 o + o 0 3 + o o 0 2 o o o 0 4 + + o 0 4 + + + 1 4 + o + 1 4 + + + 1 5 o o o 1 3 o o + 1 3 + o o 1 2 o o o 2 5 o o o 2 3 o o + 2 3 o + o 2 4 o + + 2 4 + + + 3 5 o o o 
Ba4CaAs crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ca(1), and one As(1) atom. Both Ba(1)-Ba(1) bond lengths are 3.09 Å. There is one shorter (3.47 Å) and one longer (4.04 Å) Ba(1)-Ca(1) bond length. The Ba(1)-As(1) bond length is 3.79 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one As(1) atom. The Ba(2)-As(1) bond length is 1.69 Å. Ca(1) is bonded in a 6-coordinate geometry to six equivalent Ba(1) atoms. As(1) is bonded in a single-bond geometry to one Ba(2) and three equivalent Ba(1) atoms.