data_BaZrVIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrVIn
_chemical_formula_sum   'Ba1 Zr1 V1 In1'
_cell_volume   98.19
_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  0.66  0.66  0.66  1.0
  Zr  Zr3  1  0.49  0.49  0.49  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  In  In1  1  0.83  0.83  0.83  1.0

data_BaZrVIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrVIn
_chemical_formula_sum   'Ba3 Zr3 V3 In3'
_cell_volume   294.57
_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  0.34  1.0
  Zr  Zr1  3  0.0  0.0  0.51  1.0
  V  V2  3  0.0  0.0  -0.0  1.0
  In  In3  3  0.0  0.0  0.17  1.0

Ba Zr V In
Ba Zr V In 0 1 o o o 0 3 o o o 2 3 - - - 
BaZrVIn crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Zr(1), three equivalent V(1), and one In(1) atom to form distorted BaZrV3In trigonal bipyramids that share corners with six equivalent Ba(1)ZrV3In trigonal bipyramids and  a cornercorner with one V(1)Ba3In trigonal pyramid. The Ba(1)-Zr(1) bond length is 2.15 Å. All Ba(1)-V(1) bond lengths are 2.99 Å. The Ba(1)-In(1) bond length is 2.15 Å. Zr(1) is bonded in a 1-coordinate geometry to one Ba(1) and three equivalent In(1) atoms. All Zr(1)-In(1) bond lengths are 2.99 Å. V(1) is bonded to three equivalent Ba(1) and one In(1) atom to form distorted VBa3In trigonal pyramids that share  a cornercorner with one Ba(1)ZrV3In trigonal bipyramid and corners with six equivalent V(1)Ba3In trigonal pyramids. The V(1)-In(1) bond length is 2.15 Å. In(1) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Zr(1), and one V(1) atom.