#------------------------------------------------------------------------------
#$Date: 2009-07-03 09:54:39 +0100 (Fri, 03 Jul 2009) $
#$Revision: 777 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000263.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_4000263
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_name_systematic
;
lithium dizirconium triphosphate
;
_chemical_formula_moiety          'Li1 O12 P3 Zr2'
_chemical_formula_structural      'Li1 Zr2 (P O4)3'
_chemical_formula_sum             'Li1 O12 P3 Zr2'
_chemical_formula_weight          474.30
_symmetry_cell_setting            hexagonal
_symmetry_space_group_name_H-M    'R -3 c'
_symmetry_space_group_name_Hall   '-R 3 2c'
loop_ _symmetry_equiv_pos_as_xyz
   +x,+y,+z -y,x-y,+z y-x,-x,+z y-x,+y,+z+1/2 -y,-x,+z+1/2 +x,x-y,+z+1/2
   -x,-y,-z +y,y-x,-z x-y,+x,-z x-y,-y,-z+1/2 +y,+x,-z+1/2 -x,y-x,-z+1/2
   +x+1/3,+y+2/3,+z+2/3 -y+1/3,x-y+2/3,+z+2/3 y-x+1/3,-x+2/3,+z+2/3
   y-x+1/3,+y+2/3,+z+1/6 -y+1/3,-x+2/3,+z+1/6 +x+1/3,x-y+2/3,+z+1/6
   -x+2/3,-y+1/3,-z+1/3 +y+2/3,y-x+1/3,-z+1/3 x-y+2/3,+x+1/3,-z+1/3
   x-y+2/3,-y+1/3,-z+5/6 +y+2/3,+x+1/3,-z+5/6 -x+2/3,y-x+1/3,-z+5/6
   +x+2/3,+y+1/3,+z+1/3 -y+2/3,x-y+1/3,+z+1/3 y-x+2/3,-x+1/3,+z+1/3
   y-x+2/3,+y+1/3,+z+5/6 -y+2/3,-x+1/3,+z+5/6 +x+2/3,x-y+1/3,+z+5/6
   -x+1/3,-y+2/3,-z+2/3 +y+1/3,y-x+2/3,-z+2/3 x-y+1/3,+x+2/3,-z+2/3
   x-y+1/3,-y+2/3,-z+1/6 +y+1/3,+x+2/3,-z+1/6 -x+1/3,y-x+2/3,-z+1/6
_cell_length_a                         8.844483(27)
_cell_length_b                         8.844483
_cell_length_c                         22.28754(13)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           1509.864(8)
_cell_formula_units_Z                  6
_cell_measurement_temperature          '673 K'
_exptl_crystal_density_diffrn     3.13
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000               61.596
_pd_prep_temperature            '1473 K'
_diffrn_ambient_temperature ?
_diffrn_source              'Spallation Source Neutron'
_diffrn_measurement_device_type  'HRPD diffractometer'
_diffrn_detector                 'ZnS scintillator'
_pd_meas_scan_method              tof          # options are 'step', 'cont',
                                                # 'tof', 'fixed' or
                                                # 'disp' (= dispersive)
_refine_ls_number_parameters         49
_refine_ls_number_restraints         ?
_refine_ls_number_constraints        ?
_refine_ls_goodness_of_fit_all       1.70
_refine_ls_shift/esd_max               0.04
_refine_ls_shift/esd_mean              0.01
loop_ _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
Zr      0.0          0.0          0.14277      1.0        Uani   0.01247      12
P       0.28852      0.0          0.25         1.0        Uani   0.01477      18
O1      0.18348     -0.01541      0.19442      1.0        Uani   0.03613      36
O2      0.19741      0.17198      0.08624      1.0        Uani   0.02917      36
Li2     0.55035      0.21705      0.0833       0.03849    Uiso   0.112        18
Li1     0.03757      0.16718      0.016        0.14741    Uiso   0.112        36
loop_ _atom_site_aniso_label
      _atom_site_aniso_U_11
      _atom_site_aniso_U_12
      _atom_site_aniso_U_13
      _atom_site_aniso_U_22
      _atom_site_aniso_U_23
      _atom_site_aniso_U_33
Zr      0.01114      0.01114      0.01514      0.00557      0.0          0.0
P       0.00767      0.01497      0.02411      0.00749      0.00357      0.00714
O1      0.03247      0.04488      0.03852      0.02495     -0.01315      0.00842
O2      0.01806      0.02536      0.03421      0.00343      0.00987      0.01071