data_MnGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   3.74
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnGaB2
_chemical_formula_sum   'Mn1 Ga1 B2'
_cell_volume   37.09
_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  0.0  1.0
  Ga  Ga2  1  0.65  0.65  0.65  1.0
  B  B0  1  0.32  0.32  0.32  1.0
  B  B1  1  0.97  0.97  0.97  1.0

data_MnGaB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnGaB2
_chemical_formula_sum   'Mn3 Ga3 B6'
_cell_volume   111.27
_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  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.35  1.0
  B  B2  3  0.0  0.0  0.03  1.0
  B  B3  3  0.0  0.0  0.68  1.0

Mn Ga B B
Mn Ga B B 0 3 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 
MnGaB2 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a single-bond geometry to three equivalent Ga(1), one B(2), and four equivalent B(1) atoms. All Mn(1)-Ga(1) bond lengths are 2.17 Å. The Mn(1)-B(2) bond length is 0.27 Å. There are three shorter (2.16 Å) and one longer (2.97 Å) Mn(1)-B(1) bond length. Ga(1) is bonded in a distorted q6 geometry to three equivalent Mn(1), three equivalent B(1), and three equivalent B(2) atoms. All Ga(1)-B(1) bond lengths are 2.16 Å. All Ga(1)-B(2) bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 10-coordinate geometry to four equivalent Mn(1), three equivalent Ga(1), and three equivalent B(2) atoms. All B(1)-B(2) bond lengths are 2.17 Å. In the second B site, B(2) is bonded in a single-bond geometry to one Mn(1), three equivalent Ga(1), and three equivalent B(1) atoms.