data_BaSrCaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrCaV
_chemical_formula_sum   'Ba1 Sr1 Ca1 V1'
_cell_volume   159.61
_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  Ba0  1  0.15  0.15  0.15  1.0
  Sr  Sr2  1  0.46  0.46  0.46  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.31  0.31  0.31  1.0

data_BaSrCaV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSrCaV
_chemical_formula_sum   'Ba3 Sr3 Ca3 V3'
_cell_volume   478.84
_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  0.85  1.0
  Sr  Sr1  3  0.0  0.0  0.54  1.0
  Ca  Ca2  3  0.0  0.0  0.0  1.0
  V  V3  3  0.0  0.0  0.69  1.0

Ba Sr Ca V
Ba Sr Ca V 0 2 o o o 0 3 o o o 1 3 o o o 
BaSrCaV crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Ca(1) and one V(1) atom. The Ba(1)-Ca(1) bond length is 2.28 Å. The Ba(1)-V(1) bond length is 2.28 Å. Sr(1) is bonded in a single-bond geometry to one V(1) atom. The Sr(1)-V(1) bond length is 2.28 Å. Ca(1) is bonded to one Ba(1) and three equivalent V(1) atoms to form distorted corner-sharing CaBaV3 trigonal pyramids. All Ca(1)-V(1) bond lengths are 3.54 Å. V(1) is bonded in a distorted linear geometry to one Ba(1), one Sr(1), and three equivalent Ca(1) atoms.