#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/27/2012796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012796
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i95
_journal_page_last  i97
_publ_section_title
;
MgNB~9~, a new magnesium nitridoboride
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_publ_author_name
  'Mironov, Andrei'
  'Kazakov, Sergei'
  'Jun, Jan'
  'Karpinski, Janusz'
_chemical_formula_sum  'B9 Mg N'
_chemical_formula_structural  'Mg N B9'
_chemical_formula_iupac  'Mg N B9'
_chemical_formula_weight  135.60
_symmetry_cell_setting  'trigonal'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -y,x-y,z
  3 -y,-x,z
  4 -x+y,-x,z
  5 x,x-y,z
  6 -x+y,y,z
  7 -x,-y,-z
  8 y,-x+y,-z
  9 y,x,-z
  10 x-y,x,-z
  11 -x,-x+y,-z
  12 x-y,-y,-z
  13 2/3+x,1/3+y,1/3+z
  14 2/3-y,1/3+x-y,1/3+z
  15 2/3-y,1/3-x,1/3+z
  16 2/3-x+y,1/3-x,1/3+z
  17 2/3+x,1/3+x-y,1/3+z
  18 2/3-x+y,1/3+y,1/3+z
  19 2/3-x,1/3-y,1/3-z
  20 2/3+y,1/3-x+y,1/3-z
  21 2/3+y,1/3+x,1/3-z
  22 2/3+x-y,1/3+x,1/3-z
  23 2/3-x,1/3-x+y,1/3-z
  24 2/3+x-y,1/3-y,1/3-z
  25 1/3+x,2/3+y,2/3+z
  26 1/3-y,2/3+x-y,2/3+z
  27 1/3-y,2/3-x,2/3+z
  28 1/3-x+y,2/3-x,2/3+z
  29 1/3+x,2/3+x-y,2/3+z
  30 1/3-x+y,2/3+y,2/3+z
  31 1/3-x,2/3-y,2/3-z
  32 1/3+y,2/3-x+y,2/3-z
  33 1/3+y,2/3+x,2/3-z
  34 1/3+x-y,2/3+x,2/3-z
  35 1/3-x,2/3-x+y,2/3-z
  36 1/3+x-y,2/3-y,2/3-z
_cell_length_a  5.4960(2)
_cell_length_b  5.4960(2)
_cell_length_c  20.0873(16)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  525.47(5)
_cell_formula_units_Z  6
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  2.570
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
  Mg 0.0 0.0 0.30314(3) 0.01076(7) Uani 1 Mg
  N 0.0 0.0 0.19950(2) 0.00335(8) Uani 1 N
  B1 0.15610(4) 0.31220(8) 0.182668(17) 0.00354(8) Uani 1 B
  B2 0.22538(4) 0.45076(8) 0.099087(18) 0.00364(8) Uani 1 B
  B3 0.10607(4) 0.21214(8) 0.036285(19) 0.00419(8) Uani 1 B
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  Mg 0.01319(10) 0.01319(10) 0.00591(11) 0.00659(5) 0.0 0.0 Mg
  N 0.00260(9) 0.00260(9) 0.00486(15) 0.00130(5) 0.0 0.0 N
  B1 0.00347(9) 0.00323(12) 0.00384(12) 0.00161(6) 0.00006(4) 0.00012(8) B
  B2 0.00374(9) 0.00357(12) 0.00354(12) 0.00178(6) -0.00015(4) -0.00030(8) B
  B3 0.00450(10) 0.00375(12) 0.00406(12) 0.00187(6) -0.00028(4) -0.00056(8) B
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mg N . . 2.0818(7) yes
  Mg B1 . . 2.8398(6) yes
  Mg B1 . 2_555 2.8398(6) no
  Mg B1 . 4_555 2.8398(6) no
  Mg B2 . 13_445 2.7928(6) yes
  Mg B2 . 14_555 2.7928(6) no
  Mg B2 . 16_455 2.7928(6) no
  Mg B3 . 13_445 2.5423(5) yes
  Mg B3 . 19_455 2.8106(4) yes
  Mg B3 . 19_555 2.8106(3) no
  Mg B3 . 14_555 2.5423(5) no
  Mg B3 . 20_445 2.8106(5) no
  Mg B3 . 20_455 2.8106(5) no
  Mg B3 . 16_455 2.5423(5) no
  Mg B3 . 22_445 2.8106(2) no
  Mg B3 . 22_555 2.8106(3) no
  N B1 . . 1.5240(4) yes
  N B1 . 2_555 1.5240(4) no
  N B1 . 4_555 1.5240(5) no
  B1 B1 . 20_455 1.8055(7) yes
  B1 B1 . 22_555 1.8055(5) no
  B1 B2 . . 1.8038(5) yes
  B1 B2 . 20_455 1.8006(7) yes
  B1 B2 . 22_555 1.8006(4) no
  B2 B2 . 2_665 1.7800(4) yes
  B2 B2 . 4_565 1.7800(6) no
  B2 B3 . . 1.6974(5) yes
  B3 B3 . 2_555 1.7489(4) yes
  B3 B3 . 8_555 1.7733(6) yes
  B3 B3 . 4_555 1.7489(5) no
  B3 B3 . 10_555 1.7733(5) no
_cod_database_code 2012796