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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000093.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_1000093
_chemical_name_systematic          'Samarium fluoride oxide (1/1.6/.7)'
_chemical_formula_structural       'Sm F1.60 O0.70'
_chemical_formula_sum            'F1.6 O0.7 Sm'
_[local]_cod_chemical_formula_sum_orig 'F1.6 O.7 Sm'
_publ_section_title
;
Defect structure of the orthorhombic anion-excess fluorite related
SmF~1.60~O~0.70~
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_[local]_cod_cif_authors_sg_H-M  'P m m n Z'
loop_
_publ_author_name
  'Laval, J P'
  'Abaouz, A'
  'Frit, B'
  'Le Bail, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                545
_journal_page_last                 555
_cell_length_a                     3.9041(1)
_cell_length_b                     4.0397(1)
_cell_length_c                     5.6473(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       89.1
_cell_formula_units_Z              2
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,z'
  'x,1/2-y,z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
  '1/2+x,-y,-z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sm3+   3.000
  O2-   -2.000
  F1-   -1.000
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 0.2267(1) 1.  0 d
  O1    O2-    2 b 0.75 0.25 0.9765(9) 0.7  0 d
  F1    F1-    2 b 0.75 0.25 0.9765(9) 0.3  0 d
  F2    F1-    2 b 0.75 0.25 0.469(2) 0.52(1)  0 d
  F3    F1-    4 e 0.25 0.097(3) 0.617(2) 0.39  0 d
_refine_ls_R_factor_all            0.033
_cod_database_code 1000093