#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008320.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_1008320
_chemical_name_systematic          'Samarium iron boride (17/60/60)'
_chemical_formula_structural       'Sm17 (Fe4 B4)15'
_chemical_formula_sum              'B60 Fe60 Sm17'
_publ_section_title
;
Tetragonal rare earth (R) iron borides, R(~1+x~) Fe~4~ B~4~ (x=0.1),
with incommensurate rare earth and iron substructures
;
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_[local]_cod_cif_authors_sg_H-M  'P 42/n Z'
loop_
_publ_author_name
  'Bezinge, A'
  'Braun, H F'
  'Muller, J'
  'Yvon, K'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    55
_journal_year                      1985
_journal_page_first                131
_journal_page_last                 135
_cell_length_a                     7.098(1)
_cell_length_b                     7.098(1)
_cell_length_c                     58.69
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2956.9
_cell_formula_units_Z              2
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,z'
  '-y,1/2+x,1/2+z'
  '1/2+y,-x,1/2+z'
  '-x,-y,-z'
  '1/2+x,1/2+y,-z'
  'y,1/2-x,1/2-z'
  '1/2-y,x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sm3+   3.000
  Fe2+   2.150
  B3-   -3.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Sm1   Sm3+   2 a 0.25 0.25 0.25 1.  0 d
  Sm2   Sm3+   4 f 0.25 0.25 0.0147 1.  0 d
  Sm3   Sm3+   4 f 0.25 0.25 0.0735 1.  0 d
  Sm4   Sm3+   4 f 0.25 0.25 0.1323 1.  0 d
  Sm5   Sm3+   4 f 0.25 0.25 0.1912 1.  0 d
  Sm6   Sm3+   4 f 0.25 0.25 0.5441 1.  0 d
  Sm7   Sm3+   4 f 0.25 0.25 0.6029 1.  0 d
  Sm8   Sm3+   4 f 0.25 0.25 0.6618 1.  0 d
  Sm9   Sm3+   4 f 0.25 0.25 0.7206 1.  0 d
  Fe1   Fe2+   8 g 0.1206 0.6307 0.0253 1.  0 d
  Fe2   Fe2+   8 g 0.1266 0.8755 0.0587 1.  0 d
  Fe3   Fe2+   8 g 0.1379 0.6227 0.092 1.  0 d
  Fe4   Fe2+   8 g 0.1195 0.8686 0.1253 1.  0 d
  Fe5   Fe2+   8 g 0.1341 0.6175 0.1587 1.  0 d
  Fe6   Fe2+   8 g 0.1171 0.8654 0.192 1.  0 d
  Fe7   Fe2+   8 g 0.1332 0.6183 0.2253 1.  0 d
  Fe8   Fe2+   8 g 0.1209 0.8696 0.2587 1.  0 d
  Fe9   Fe2+   8 g 0.1265 0.6246 0.292 1.  0 d
  Fe10  Fe2+   8 g 0.1287 0.8775 0.3253 1.  0 d
  Fe11  Fe2+   8 g 0.1189 0.6326 0.3587 1.  0 d
  Fe12  Fe2+   8 g 0.1355 0.8837 0.392 1.  0 d
  Fe13  Fe2+   8 g 0.1152 0.6369 0.4253 1.  0 d
  Fe14  Fe2+   8 g 0.1364 0.8849 0.4587 1.  0 d
  Fe15  Fe2+   8 g 0.1174 0.6342 0.492 1.  0 d
  B1    B3-    8 g 0.528 0.408 0.0417 1.  0 d
  B2    B3-    8 g 0.528 0.408 0.108 1.  0 d
  B3    B3-    8 g 0.528 0.408 0.175 1.  0 d
  B4    B3-    8 g 0.528 0.408 0.242 1.  0 d
  B5    B3-    8 g 0.528 0.408 0.308 1.  0 d
  B6    B3-    8 g 0.528 0.408 0.375 1.  0 d
  B7    B3-    8 g 0.528 0.408 0.442 1.  0 d
  B8    B3-    8 g 0.528 0.408 0.508 1.  0 d
  B9    B3-    8 g 0.528 0.408 0.575 1.  0 d
  B10   B3-    8 g 0.528 0.408 0.642 1.  0 d
  B11   B3-    8 g 0.528 0.408 0.708 1.  0 d
  B12   B3-    8 g 0.528 0.408 0.775 1.  0 d
  B13   B3-    8 g 0.528 0.408 0.842 1.  0 d
  B14   B3-    8 g 0.528 0.408 0.908 1.  0 d
  B15   B3-    8 g 0.528 0.408 0.975 1.  0 d
_refine_ls_R_factor_all            0.12
_cod_database_code 1008320