data_MnCr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   139.56
_cell_angle_beta   139.56
_cell_angle_gamma   58.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr2B
_chemical_formula_sum   'Mn1 Cr2 B1'
_cell_volume   39.88
_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  0.58  1.0  1.0
  Cr  Cr1  1  0.58  0.0  1.0  1.0
  Cr  Cr2  1  0.0  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MnCr2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   119.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCr2B
_chemical_formula_sum   'Mn2 Cr4 B2'
_cell_volume   79.76
_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  0.08  0.5  0.59  1.0
  Cr  Cr1  2  0.0  0.0  0.59  1.0
  Cr  Cr2  2  0.0  0.0  0.01  1.0
  B  B3  2  0.5  0.5  0.0  1.0

Mn Cr Cr B
Mn Cr Cr B 0 1 - o - 0 1 - + o 0 1 o + + 0 3 o + + 0 2 o + o 1 3 + o + 1 2 + o o 2 3 o o + 
Cr2MnB crystallizes in the triclinic P1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Cr(2), four equivalent Mn(1), and one B(1) atom. The Cr(1)-Cr(2) bond length is 2.64 Å. There are a spread of Cr(1)-Mn(1) bond distances ranging from 1.87-2.60 Å. The Cr(1)-B(1) bond length is 1.90 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Cr(1), one Mn(1), and one B(1) atom. The Cr(2)-Mn(1) bond length is 2.64 Å. The Cr(2)-B(1) bond length is 0.05 Å. Mn(1) is bonded in a 6-coordinate geometry to one Cr(2), four equivalent Cr(1), and one B(1) atom. The Mn(1)-B(1) bond length is 1.90 Å. B(1) is bonded in a single-bond geometry to one Cr(1), one Cr(2), and one Mn(1) atom.