data_YMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnB2
_chemical_formula_sum   'Y1 Mn1 B2'
_cell_volume   59.97
_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
  Y  Y3  1  0.5  0.5  0.22  1.0
  Mn  Mn2  1  0.0  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.13  1.0
  B  B1  1  0.5  0.5  0.68  1.0

data_YMnB2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   YMnB2
_chemical_formula_sum   'Y1 Mn1 B2'
_cell_volume   59.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Y  Y0  1  0.0  0.0  0.22  1.0
  Mn  Mn1  1  0.5  0.5  0.99  1.0
  B  B2  1  0.0  0.0  0.68  1.0
  B  B3  1  0.5  0.5  0.13  1.0

Y Mn B B
Y Mn B B 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 1 o + - 0 1 + o - 0 1 + + - 0 3 o o o 1 2 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 3 3 + o o 3 3 o + o 
YMnB2 crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 5-coordinate geometry to one B(2) and four equivalent B(1) atoms. The Y(1)-B(2) bond length is 3.09 Å. There is one shorter (2.19 Å) and three longer (2.20 Å) Y(1)-B(1) bond lengths. Mn(1) is bonded in a single-bond geometry to one B(1) and four equivalent B(2) atoms. The Mn(1)-B(1) bond length is 0.95 Å. There is one shorter (2.94 Å) and three longer (2.95 Å) Mn(1)-B(2) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to four equivalent Y(1) and one Mn(1) atom. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Y(1) and four equivalent Mn(1) atoms.