#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100206.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_2100206
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  481
_journal_page_last  485
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 2'
loop_
_publ_author_name
  'Meetsma, Auke'
_chemical_formula_moiety  'B4 Fe3 Gd O12'
_chemical_formula_sum  'B4 Fe3 Gd O12'
_chemical_formula_weight  560.04
_symmetry_cell_setting  Trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  y,x,-z
  -x,-x+y,-z
  x-y,-y,-z
  1/3+x,2/3+y,2/3+z
  1/3-y,2/3+x-y,2/3+z
  1/3-x+y,2/3-x,2/3+z
  1/3+y,2/3+x,2/3-z
  1/3-x,2/3-x+y,2/3-z
  1/3+x-y,2/3-y,2/3-z
  2/3+x,1/3+y,1/3+z
  2/3-y,1/3+x-y,1/3+z
  2/3-x+y,1/3-x,1/3+z
  2/3+y,1/3+x,1/3-z
  2/3-x,1/3-x+y,1/3-z
  2/3+x-y,1/3-y,1/3-z
_cell_length_a  9.5203(6)
_cell_length_b  9.5203(6)
_cell_length_c  7.5439(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  592.15(7)
_cell_formula_units_Z  3
_cell_measurement_temperature  297.0(10)
_exptl_crystal_density_diffrn  4.712
_diffrn_ambient_temperature  297.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  Gd 0.00000 0.00000 0.00000 0.00870(10)
  Uani . . 1.000 Gd
  Fe 0.21659(5) 0.33333 0.33333 0.00650(10)
  Uani . . 1.000 Fe
  O1 0.1442(2) 0.1442(2) 0.50000 0.0083(3) Uani . . 1.000 O
  O2 0.4087(3) 0.4087(3) 0.50000 0.0132(5) Uani . . 1.000 O
  O3 0.02538(19) 0.2125(2) 0.1824(2) 0.0095(3) Uani . . 1.000 O
  B1 0.00000 0.00000 0.50000 0.0066(6) Uani . . 1.000 B
  B2 0.5526(3) 0.5526(3) 0.50000 0.0077(4) Uani . . 1.000 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
  Gd 0.00890(10)
  0.00890(10)
  0.00830(10)
  0.00440(10)
  0.0000 0.0000
  Fe 0.00590(10)
  0.00640(10)
  0.0075(2) 0.00320(10)
  0.00000(10)
  -0.00010(10)
  O1 0.0058(5) 0.0058(5) 0.0109(7) 0.0011(6) -0.0014(3) 0.0014(3)
  O2 0.0076(6) 0.0076(6) 0.0182(11) -0.0009(8) -0.0047(5) 0.0047(5)
  O3 0.0065(5) 0.0112(5) 0.0111(5) 0.0046(4) -0.0021(4) -0.0025(5)
  B1 0.0058(9) 0.0058(9) 0.0081(14) 0.0029(4) 0.0000 0.0000
  B2 0.0070(7) 0.0070(7) 0.0093(8) 0.0036(11) -0.0007(4) 0.0007(4)
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
  Gd O3 . . 2.3571(17) yes
  Gd O3 . 2_555 2.357(2) yes
  Gd O3 . 3_555 2.357(3) yes
  Gd O3 . 4_555 2.3571(19) yes
  Gd O3 . 5_555 2.357(2) yes
  Gd O3 . 6_555 2.3570(18) yes
  Fe O1 . . 2.0142(13) yes
  Fe O2 . . 2.032(2) yes
  Fe O3 . . 1.9595(18) yes
  Fe O1 . 9_554 2.0138(13) yes
  Fe O2 . 9_554 2.031(3) yes
  Fe O3 . 12_555 1.959(2) yes
  O1 B1 . . 1.3728(18) yes
  O2 B2 . . 1.370(4) yes
  O3 B2 . 7_444 1.366(4) yes