#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007040.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_1007040
_chemical_name_systematic          'Holmium phyllo-14-oxopentaphosphate'
_chemical_formula_structural       'Ho P5 O14'
_chemical_formula_sum              'Ho O14 P5'
_publ_section_title                'Holmium ultraphosphate, Ho P~5~ O~14~'
loop_
_publ_author_name
  'Bagieu, M'
  'Tordjman, I'
  'Durif, A'
  'Bassi, G'
_journal_name_full                 'Crystal Structure Communications'
_journal_coden_ASTM                CSCMCS
_journal_volume                    2
_journal_year                      1973
_journal_page_first                387
_journal_page_last                 390
_cell_length_a                     12.881(5)
_cell_length_b                     12.771(5)
_cell_length_c                     12.424(5)
_cell_angle_alpha                  90
_cell_angle_beta                   91.34(5)
_cell_angle_gamma                  90
_cell_volume                       2043.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ho3+   3.000
  P5+    5.000
  O2-   -2.000
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
  Ho1   Ho3+   4 e 0. 0.03170(5) 0.25 1.  0 d
  Ho2   Ho3+   4 e 0. 0.47912(5) 0.25 1.  0 d
  P1    P5+    8 f 0.1791(3) 0.2506(2) 0.2596(3) 1.  0 d
  P2    P5+    8 f 0.3180(2) 0.3619(2) 0.1093(2) 1.  0 d
  P3    P5+    8 f 0.4750(2) 0.3483(2) 0.4677(2) 1.  0 d
  P4    P5+    8 f 0.3511(2) 0.1678(2) 0.3972(2) 1.  0 d
  P5    P5+    8 f 0.1465(2) 0.4665(2) -0.0024(2) 1.  0 d
  O1    O2-    8 f 0.2609(8) 0.2714(7) 0.1665(9) 1.  0 d
  O2    O2-    8 f 0.2551(9) 0.2379(7) 0.3639(8) 1.  0 d
  O3    O2-    8 f 0.5935(6) 0.3022(7) 0.4471(7) 1.  0 d
  O4    O2-    8 f 0.2517(6) 0.3963(7) 0.0078(6) 1.  0 d
  O5    O2-    8 f 0.4143(9) 0.2384(6) 0.4788(9) 1.  0 d
  O6    O2-    8 f 0.1945(6) 0.5810(6) 0.0265(6) 1.  0 d
  O7    O2-    8 f 0.1147(6) 0.3421(6) 0.2825(7) 1.  0 d
  O8    O2-    8 f 0.1321(7) 0.1503(6) 0.2322(7) 1.  0 d
  O9    O2-    8 f 0.3478(7) 0.4508(8) 0.1784(8) 1.  0 d
  O10   O2-    8 f 0.4427(8) 0.4059(7) 0.3684(7) 1.  0 d
  O11   O2-    8 f 0.4715(7) 0.3968(7) 0.5720(7) 1.  0 d
  O12   O2-    8 f 0.4118(7) 0.1276(7) 0.3086(7) 1.  0 d
  O13   O2-    8 f 0.0767(8) 0.4338(8) 0.0837(8) 1.  0 d
  O14   O2-    8 f 0.1129(7) 0.4640(6) -0.1134(7) 1.  0 d
_refine_ls_R_factor_all            0.058