data_BaTiMnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiMnCr
_chemical_formula_sum   'Ba1 Ti1 Mn1 Cr1'
_cell_volume   70.45
_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  0.64  0.64  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.28  0.28  0.28  1.0
  Cr  Cr1  1  0.92  0.92  0.92  1.0

data_BaTiMnCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTiMnCr
_chemical_formula_sum   'Ba3 Ti3 Mn3 Cr3'
_cell_volume   211.36
_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  0.36  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  3  0.0  0.0  0.72  1.0
  Cr  Cr3  3  0.0  0.0  0.08  1.0

Ba Ti Mn Cr
Ba Ti Mn Cr 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 3 - - - 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 - - o 2 3 - o - 2 3 o - - 
BaTiCrMn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Cr(1), and three equivalent Mn(1) atoms. All Ba(1)-Ti(1) bond lengths are 2.69 Å. There are three shorter (2.75 Å) and one longer (3.16 Å) Ba(1)-Cr(1) bond length. All Ba(1)-Mn(1) bond lengths are 2.69 Å. Ti(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one Cr(1) atom. The Ti(1)-Cr(1) bond length is 0.94 Å. Cr(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. Mn(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms.