#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007230.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_1007230
_chemical_name_systematic          'Holmium pentaphosphate *'
_chemical_formula_structural       'Ho (P5 O14)'
_chemical_formula_sum              'Ho O14 P5'
_publ_section_title
;
Structure cristalline de l'ultraphosphate d'holmium Ho P5 O14
;
loop_
_publ_author_name
  'Tranqui, D'
  'Bagieu-Beucher, M'
  'Durif, A'
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_coden_ASTM                BUFCAE
_journal_volume                    95
_journal_year                      1972
_journal_page_first                437
_journal_page_last                 440
_cell_length_a                     8.726(4)
_cell_length_b                     12.710(6)
_cell_length_c                     8.926(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       990.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,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 c 0.01855(11) 0.25 0.0566(13) 1.  0 d
  P1    P5+    4 c 0.4295(25) 0.25 0.0086(28) 1.  0 d
  P2    P5+    8 d 0.4930(22) 0.0815(15) -0.2021(29) 1.  0 d
  P3    P5+    8 d 0.2508(28) -0.0689(14) -0.2228(27) 1.  0 d
  O1    O2-    4 c 0.4814(31) 0.25 0.1821(39) 1.  0 d
  O2    O2-    4 c 0.2665(34) 0.25 -0.0404(46) 1.  0 d
  O3    O2-    8 d 0.5228(33) 0.1519(19) -0.0670(44) 1.  0 d
  O4    O2-    8 d 0.5006(40) 0.1355(18) -0.3419(42) 1.  0 d
  O5    O2-    8 d 0.3346(51) 0.0322(21) -0.1510(48) 1.  0 d
  O6    O2-    8 d 0.1259(49) -0.0048(30) -0.322(52) 1.  0 d
  O7    O2-    8 d 0.3486(37) -0.1174(29) -0.343(36) 1.  0 d
  O8    O2-    8 d 0.1682(34) -0.1240(28) -0.0882(36) 1.  0 d
_refine_ls_R_factor_all            0.09