#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012691.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_2012691
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i61
_journal_page_last  i62
_publ_section_title
;
AgNi~3~(PO~4~)(HPO~4~)~2~: an alluaudite-like structure
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Ben Smail, Ridha'
  'Jouini, Tahar'
_chemical_formula_sum  'Ag H2 Ni3 O12 P3'
_chemical_formula_structural  'Ag Ni3 (P O4) (H P O4)2'
_chemical_formula_weight  570.93
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.865(4)
_cell_length_b  12.117(3)
_cell_length_c  6.467(2)
_cell_angle_alpha  90
_cell_angle_beta  113.82(3)
_cell_angle_gamma  90
_cell_volume  850.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.458
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ag 0.0000 0.46944(4) 0.2500 0.01576(15) Uani d S 1 . . Ag
  Ni1 0.5000 0.27617(5) 0.2500 0.00488(16) Uani d S 1 . . Ni
  Ni2 0.28914(4) 0.16290(3) 0.37743(7) 0.00391(15) Uani d . 1 . . Ni
  P1 0.0000 0.18445(10) 0.2500 0.0031(2) Uani d S 1 . . P
  P2 0.22359(8) 0.38701(7) 0.11454(14) 0.00311(18) Uani d . 1 . . P
  O1 0.1079(2) 0.10763(19) 0.2648(4) 0.0063(5) Uani d . 1 . . O
  O2 0.0354(2) 0.25737(19) 0.4643(4) 0.0050(5) Uani d . 1 . . O
  O3 0.3430(2) 0.17260(19) 0.1127(4) 0.0052(5) Uani d . 1 . . O
  O4 0.2178(2) 0.31833(19) 0.3092(4) 0.0052(5) Uani d . 1 . . O
  O5 0.3362(2) 0.00011(19) 0.3945(4) 0.0069(5) Uani d . 1 . . O
  O6 0.3631(2) 0.4049(2) 0.1578(4) 0.0057(5) Uani d . 1 . . O
  H 0.371(9) 0.480(8) 0.176(17) 0.10(3) Uiso d . 1 . . H
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
  Ag 0.0063(2) 0.0284(3) 0.0109(2) 0.000 0.00180(16) 0.000
  Ni1 0.0046(3) 0.0053(3) 0.0056(3) 0.000 0.0029(2) 0.000
  Ni2 0.0041(2) 0.0036(2) 0.0048(2) 0.00018(15) 0.00269(17) 0.00007(15)
  P1 0.0019(5) 0.0036(5) 0.0038(5) 0.000 0.0009(4) 0.000
  P2 0.0036(4) 0.0020(4) 0.0042(4) -0.0003(3) 0.0021(3) -0.0003(3)
  O1 0.0031(11) 0.0039(11) 0.0126(12) 0.0006(8) 0.0037(9) -0.0011(9)
  O2 0.0058(11) 0.0062(11) 0.0035(10) -0.0002(9) 0.0023(9) -0.0006(8)
  O3 0.0061(11) 0.0069(11) 0.0042(11) -0.0015(8) 0.0037(9) -0.0011(8)
  O4 0.0067(11) 0.0055(11) 0.0048(11) -0.0007(9) 0.0037(9) 0.0009(8)
  O5 0.0063(11) 0.0040(11) 0.0108(12) 0.0004(9) 0.0039(10) 0.0003(9)
  O6 0.0037(11) 0.0034(11) 0.0112(12) 0.0004(9) 0.0041(9) -0.0010(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ag O5 7_556 2.364(3) y
  Ag O5 8_455 2.364(3) n
  Ag O5 3_455 2.501(3) n
  Ag O5 4 2.501(3) y
  Ni1 O2 7_556 2.093(2) n
  Ni1 O2 8 2.093(2) y
  Ni1 O3 . 2.121(2) y
  Ni1 O3 2_655 2.121(2) n
  Ni1 O6 2_655 2.155(2) n
  Ni1 O6 . 2.155(2) y
  Ni2 O4 . 2.039(2) y
  Ni2 O5 . 2.041(2) y
  Ni2 O3 . 2.058(2) y
  Ni2 O4 7_556 2.074(2) y
  Ni2 O1 . 2.083(2) y
  Ni2 O2 7_556 2.144(3) y
  P1 O2 . 1.551(2) y
  P1 O2 2 1.551(2) n
  P1 O1 2 1.554(2) n
  P1 O1 . 1.554(2) y
  P2 O5 4 1.533(2) y
  P2 O4 . 1.534(2) y
  P2 O3 7 1.539(2) y
  P2 O6 . 1.578(3) y
  O6 H . 0.90(10)
  n
_cod_database_code 2012691