data_BaZrInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrInCu
_chemical_formula_sum   'Ba1 Zr1 In1 Cu1'
_cell_volume   100.85
_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  0.85  0.85  0.85  1.0
  Zr  Zr3  1  0.69  0.69  0.69  1.0
  In  In2  1  0.54  0.54  0.54  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_BaZrInCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrInCu
_chemical_formula_sum   'Ba3 Zr3 In3 Cu3'
_cell_volume   302.56
_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  0.15  1.0
  Zr  Zr1  3  0.0  0.0  0.31  1.0
  In  In2  3  0.0  0.0  0.46  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Ba Zr In Cu
Ba Zr In Cu 0 1 o o o 0 3 + + + 1 2 o o o 
BaZrCuIn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Zr(1), one Cu(1), and three equivalent In(1) atoms. The Ba(1)-Zr(1) bond length is 1.96 Å. The Ba(1)-Cu(1) bond length is 1.96 Å. All Ba(1)-In(1) bond lengths are 3.04 Å. Zr(1) is bonded in a distorted linear geometry to one Ba(1) and one In(1) atom. The Zr(1)-In(1) bond length is 1.96 Å. Cu(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. In(1) is bonded to three equivalent Ba(1) and one Zr(1) atom to form distorted corner-sharing InBa3Zr trigonal pyramids.