data_BaCaZnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaZnCr
_chemical_formula_sum   'Ba1 Ca1 Zn1 Cr1'
_cell_volume   101.08
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.7  0.7  0.7  1.0
  Cr  Cr2  1  0.55  0.55  0.55  1.0

data_BaCaZnCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaZnCr
_chemical_formula_sum   'Ba3 Ca3 Zn3 Cr3'
_cell_volume   303.24
_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
  Ca  Ca1  3  0.0  0.0  1.0  1.0
  Zn  Zn2  3  0.0  0.0  0.3  1.0
  Cr  Cr3  3  0.0  0.0  0.45  1.0

Ba Ca Zn Cr
Ba Ca Zn Cr 0 2 o o o 0 1 + + + 2 3 o o o 
BaCaCrZn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Cr(1), and one Zn(1) atom. The Ba(1)-Ca(1) bond length is 1.94 Å. All Ba(1)-Cr(1) bond lengths are 3.04 Å. The Ba(1)-Zn(1) bond length is 1.94 Å. Ca(1) is bonded to one Ba(1) and three equivalent Zn(1) atoms to form distorted CaBaZn3 trigonal pyramids that share corners with six equivalent Ca(1)BaZn3 trigonal pyramids and edges with three equivalent Cr(1)Ba3Zn trigonal pyramids. All Ca(1)-Zn(1) bond lengths are 3.04 Å. Cr(1) is bonded to three equivalent Ba(1) and one Zn(1) atom to form distorted CrBa3Zn trigonal pyramids that share corners with six equivalent Cr(1)Ba3Zn trigonal pyramids and edges with three equivalent Ca(1)BaZn3 trigonal pyramids. The Cr(1)-Zn(1) bond length is 1.94 Å. Zn(1) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Ca(1), and one Cr(1) atom.