data_Mn2CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   17.06
_cell_angle_beta   17.06
_cell_angle_gamma   17.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CrCu
_chemical_formula_sum   'Mn2 Cr1 Cu1'
_cell_volume   45.59
_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  Mn2  1  0.0  0.0  0.69  1.0
  Mn  Mn3  1  0.0  0.0  0.34  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.51  1.0

data_Mn2CrCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   2.51
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2CrCu
_chemical_formula_sum   'Mn4 Cr2 Cu2'
_cell_volume   91.19
_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  0.66  1.0
  Mn  Mn1  2  -0.0  0.0  0.31  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Cu  Cu3  2  -0.0  0.0  0.49  1.0

Mn Mn Cr Cu
Mn Mn Cr Cu 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
CrMn2Cu crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six Cr(1,1); one Mn(1); and one Mn(2) atom to form a mixture of distorted edge and corner-sharing CrMn2Cr6 hexagonal bipyramids. All Cr(1)-Cr(1,1) bond lengths are 2.51 Å. The Cr(1)-Mn(1) bond length is 2.66 Å. The Cr(1)-Mn(2) bond length is 2.87 Å. In the second Cr site, Cr(1) is bonded to six Cr(1,1); one Mn(1); and one Mn(2) atom to form a mixture of distorted edge and corner-sharing CrMn2Cr6 hexagonal bipyramids. Both Cr(1)-Cr(1) bond lengths are 2.51 Å. The Cr(1)-Mn(1) bond length is 2.66 Å. The Cr(1)-Mn(2) bond length is 2.87 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Cr(1) and one Cu(1) atom. The Mn(1)-Cu(1) bond length is 1.47 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Cr(1) and one Cu(1) atom. The Mn(2)-Cu(1) bond length is 1.47 Å. Cu(1) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom.