#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000263.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_formula_moiety         'Li1 O12 P3 Zr2'
_chemical_formula_structural     'Li1 Zr2 (P O4)3'
_chemical_formula_sum            'Li O12 P3 Zr2'
_chemical_formula_weight         474.30
_chemical_name_systematic
;
lithium dizirconium triphosphate
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   8.844483(27)
_cell_length_b                   8.844483
_cell_length_c                   22.28754(13)
_cell_measurement_temperature    673
_cell_volume                     1509.864(8)
_diffrn_ambient_temperature      ?
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'HRPD diffractometer'
_diffrn_source                   'Spallation Source Neutron'
_exptl_crystal_density_diffrn    3.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             61.596
_pd_meas_scan_method             tof
_pd_prep_temperature             '1473 K'
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     49
_refine_ls_number_restraints     ?
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.01
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_cif_authors_sg_Hall '-R 3 2c'
_[local]_cod_chemical_formula_sum_orig 'Li1 O12 P3 Zr2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '673 K' was changed to '673' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4000263
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
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
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