data_MnCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49
_cell_length_b   8.49
_cell_length_c   8.49
_cell_angle_alpha   17.11
_cell_angle_beta   17.11
_cell_angle_gamma   17.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr3
_chemical_formula_sum   'Mn1 Cr3'
_cell_volume   46.21
_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
  Mn  Mn3  1  0.0  0.0  0.55  1.0
  Cr  Cr0  1  0.0  0.0  0.2  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.9  1.0

data_MnCr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   2.53
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCr3
_chemical_formula_sum   'Mn2 Cr6'
_cell_volume   92.42
_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
  Mn  Mn0  2  0.0  0.0  0.45  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Cr  Cr2  2  0.0  0.0  0.8  1.0
  Cr  Cr3  2  0.0  0.0  0.1  1.0

Mn Cr Cr Cr
Mn Cr Cr Cr 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o - 
Cr3Mn crystallizes in the monoclinic Cm space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Cr(2) and one Mn(1) atom. The Cr(1)-Cr(2) bond length is 1.66 Å. The Cr(1)-Mn(1) bond length is 2.99 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one Cr(1) and one Cr(3) atom. The Cr(2)-Cr(3) bond length is 0.85 Å. In the third Cr site, Cr(3) is bonded in a single-bond geometry to one Cr(2) and one Mn(1) atom. The Cr(3)-Mn(1) bond length is 2.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Cr(1); one Cr(3); and six Mn(1,1) atoms to form a mixture of corner and edge-sharing MnMn6Cr2 hexagonal bipyramids. All Mn(1)-Mn(1,1) bond lengths are 2.53 Å. In the second Mn site, Mn(1) is bonded to one Cr(1); one Cr(3); and six Mn(1,1) atoms to form a mixture of corner and edge-sharing MnMn6Cr2 hexagonal bipyramids. The Mn(1)-Cr(1) bond length is 2.99 Å. The Mn(1)-Cr(3) bond length is 2.99 Å. Both Mn(1)-Mn(1) bond lengths are 2.53 Å.