data_BaMnCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnCr2
_chemical_formula_sum   'Ba1 Mn1 Cr2'
_cell_volume   63.56
_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  0.17  0.17  0.17  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.75  0.75  0.75  1.0
  Cr  Cr2  1  0.58  0.58  0.58  1.0

data_BaMnCr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMnCr2
_chemical_formula_sum   'Ba3 Mn3 Cr6'
_cell_volume   190.69
_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  0.83  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Cr  Cr2  3  0.0  0.0  0.25  1.0
  Cr  Cr3  3  0.0  0.0  0.42  1.0

Ba Mn Cr Cr
Ba Mn Cr Cr 0 1 o o o 2 3 o o o 
BaCr2Mn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to three equivalent Cr(1), three equivalent Cr(2), and one Mn(1) atom. All Ba(1)-Cr(1) bond lengths are 2.74 Å. All Ba(1)-Cr(2) bond lengths are 2.74 Å. The Ba(1)-Mn(1) bond length is 1.84 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 8-coordinate geometry to three equivalent Ba(1), one Cr(2), and four equivalent Mn(1) atoms. The Cr(1)-Cr(2) bond length is 1.84 Å. There is one shorter (2.73 Å) and three longer (2.75 Å) Cr(1)-Mn(1) bond lengths. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Cr(1), and three equivalent Mn(1) atoms. All Cr(2)-Mn(1) bond lengths are 2.74 Å. Mn(1) is bonded in a single-bond geometry to one Ba(1), three equivalent Cr(2), and four equivalent Cr(1) atoms.