data_MnB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   3.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnB2Cl
_chemical_formula_sum   'Mn1 B2 Cl1'
_cell_volume   44.63
_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  0.82  0.82  0.82  1.0
  B  B0  1  0.41  0.41  0.41  1.0
  B  B1  1  0.22  0.22  0.22  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_MnB2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnB2Cl
_chemical_formula_sum   'Mn3 B6 Cl3'
_cell_volume   133.88
_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
  Mn  Mn0  3  0.0  0.0  0.18  1.0
  B  B1  3  0.0  0.0  0.59  1.0
  B  B2  3  0.0  0.0  0.78  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Mn B B Cl
MnB2Cl crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted single-bond geometry to three equivalent B(1), three equivalent B(2), and one Cl(1) atom. All Mn(1)-B(1) bond lengths are 2.41 Å. All Mn(1)-B(2) bond lengths are 2.41 Å. The Mn(1)-Cl(1) bond length is 1.80 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded to three equivalent Mn(1), one B(2), and three equivalent Cl(1) atoms to form distorted edge-sharing BMn3BCl3 hexagonal pyramids. The B(1)-B(2) bond length is 1.80 Å. All B(1)-Cl(1) bond lengths are 2.41 Å. In the second B site, B(2) is bonded in a 8-coordinate geometry to three equivalent Mn(1), one B(1), and four equivalent Cl(1) atoms. There is one shorter (2.17 Å) and three longer (2.54 Å) B(2)-Cl(1) bond lengths. Cl(1) is bonded in a 1-coordinate geometry to one Mn(1), three equivalent B(1), and four equivalent B(2) atoms.