#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101101.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_1101101
_journal_name_full 'unpublished'
_publ_section_title
;
The Crystal Structure of the Gamma Phase of Vanadyl Phosphate,
gamma-VOPO4 , Solved and Refined Using Both Synchrotron and Neutron
Powder Diffraction Data
;
loop_
_publ_author_name
 'Richard Harlow'
 'Zhigang Li'
 'Normal Herron'
 'Harold Horowitz'
 'Eugene McCarron'
 'James Richardson'
 'Brian Toby'
_chemical_formula_structural  'VOPO4'
_chemical_formula_sum  'O5 P1 V1'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P b a m"
loop_
_cell_length_a  17.3970(5)
_cell_length_b  8.81986(23)
_cell_length_c  4.90794(12)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  753.07(5)
_chemical_formula_weight  323.82
_cell_formula_units_Z  4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
V
V(1)  0.12249(20)  0.3893(4)  0.5  1.0  Uiso  0.0174(14)  4
V
V(2)  0.36471(22)  0.4197(4)  0.0726(9)  0.5  Uiso  0.0107(16)  8
P
P(1)  0.19713(29)  0.5820(6)  0.0  1.0  Uiso  0.0208(13)  4
P
P(2)  0.03178(31)  0.2336(6)  0.0  1.0  Uiso  0.0208(13)  4
O
O(1)  0.1869(5)  0.2559(9)  0.5  1.0  Uiso  0.0304(30)  4
O
O(2)  0.3693(6)  0.4181(12)  0.3778(17)  0.5  Uiso  0.0200(34)  8
O
O(11)  0.15662(35)  0.5220(6)  0.2451(15)  1.0  Uiso  0.0469(20)  8
O
O(12)  0.2811(5)  0.5349(11)  0.0  1.0  Uiso  0.0469(20)  4
O
O(13)  0.1971(6)  0.7518(11)  0.0  1.0  Uiso  0.0469(20)  4
O
O(21)  0.0526(4)  0.3190(7)  0.2559(14)  1.0  Uiso  0.0581(19)  8
O
O(22)  0.0766(5)  0.0911(12)  0.0  1.0  Uiso  0.0581(19)  4
O
O(23)  -0.0525(7)  0.2070(11)  0.0  1.0  Uiso  0.0581(19)  4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
  V(1)  O(1)  1.625(8)  .  1_555  N
  V(1)  O(11)  1.813(6)  .  1_555  N
  V(1)  O(11)  1.813(6)  .  -4_556  N
  V(1)  O(21)  1.816(6)  .  1_555  N
  V(1)  O(21)  1.816(6)  .  -4_556  N
  V(2)  V(2)  0.713(9)  .  -4_555  N
  V(2)  O(2)  1.500(10)  .  1_555  N
  V(2)  O(2)  2.212(9)  .  -4_555  N
  V(2)  O(12)  1.811(10)  .  1_555  N
  V(2)  O(13)  1.864(10)  .  2_545  N
  V(2)  O(22)  1.859(10)  .  2_555  N
  V(2)  O(23)  1.857(10)  .  3_555  N
  P(1)  O(11)  1.491(6)  .  1_555  N
  P(1)  O(11)  1.491(6)  .  -4_555  N
  P(1)  O(12)  1.518(9)  .  1_555  N
  P(1)  O(13)  1.498(9)  .  1_555  N
  P(2)  O(21)  1.509(7)  .  1_555  N
  P(2)  O(21)  1.509(7)  .  -4_555  N
  P(2)  O(22)  1.479(10)  .  1_555  N
  P(2)  O(23)  1.485(12)  .  1_555  N
  O(1)  V(1)  1.625(8)  .  1_555  N
  O(2)  V(2)  1.500(10)  .  1_555  N
  O(2)  V(2)  2.212(9)  .  -4_555  N
  O(2)  O(2)  1.199(17)  .  -4_556  N
  O(11)  V(1)  1.813(6)  .  1_555  N
  O(11)  P(1)  1.491(6)  .  1_555  N
  O(12)  V(2)  1.811(10)  .  1_555  N
  O(12)  V(2)  1.811(10)  .  -4_555  N
  O(12)  P(1)  1.518(9)  .  1_555  N
  O(13)  V(2)  1.864(10)  .  2_555  N
  O(13)  V(2)  1.864(10)  .  -3_555  N
  O(13)  P(1)  1.498(9)  .  1_555  N
  O(21)  V(1)  1.816(6)  .  1_555  N
  O(21)  P(2)  1.509(7)  .  1_555  N
  O(22)  V(2)  1.859(10)  .  2_545  N
  O(22)  V(2)  1.859(10)  .  -3_545  N
  O(22)  P(2)  1.479(10)  .  1_555  N
  O(23)  V(2)  1.857(10)  .  3_455  N
  O(23)  V(2)  1.857(10)  .  -2_455  N
  O(23)  P(2)  1.485(12)  .  1_555  N