data_BaZnCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnCr2
_chemical_formula_sum   'Ba1 Zn1 Cr2'
_cell_volume   76.98
_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  0.56  0.56  0.03  1.0
  Zn  Zn3  1  0.0  0.0  0.37  1.0
  Cr  Cr1  1  0.0  0.0  0.82  1.0
  Cr  Cr2  1  0.56  0.56  0.69  1.0

data_BaZnCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZnCr2
_chemical_formula_sum   'Ba2 Zn2 Cr4'
_cell_volume   153.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.06  0.5  0.03  1.0
  Zn  Zn1  2  0.0  0.0  0.37  1.0
  Cr  Cr2  2  0.0  0.0  0.82  1.0
  Cr  Cr3  2  0.06  0.5  0.69  1.0

Ba Zn Cr Cr
Ba Zn Cr Cr 0 2 o o - 0 2 o + - 0 2 + o - 0 2 + + - 0 0 + o o 0 0 o + o 0 3 o o - 0 1 + + o 0 1 + o o 0 1 o + o 0 1 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 
BaCr2Zn crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 13-coordinate geometry to four equivalent Ba(1), one Cr(2), four equivalent Cr(1), and four equivalent Zn(1) atoms. All Ba(1)-Ba(1) bond lengths are 3.11 Å. The Ba(1)-Cr(2) bond length is 2.63 Å. There are a spread of Ba(1)-Cr(1) bond distances ranging from 2.53-2.93 Å. There are a spread of Ba(1)-Zn(1) bond distances ranging from 3.37-3.68 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Cr(2) atoms. There are a spread of Cr(1)-Cr(2) bond distances ranging from 2.21-2.65 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one Ba(1), four equivalent Cr(1), and one Zn(1) atom. The Cr(2)-Zn(1) bond length is 3.22 Å. Zn(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Cr(2), and four equivalent Zn(1) atoms. All Zn(1)-Zn(1) bond lengths are 3.11 Å.