#------------------------------------------------------------------------------
#$Date: 2016-02-11 00:55:37 +0200 (Thu, 11 Feb 2016) $
#$Revision: 176342 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003885.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003885
loop_
_publ_author_name
'Rivier, S.'
'Angenault, J.'
'Couturier, J.-C.'
'Robert, F.'
'Quarton, M.'
_publ_section_title
;
 Li~1.14~Nb~0.93~Sc~0.67~Cr~0.40~(PO₄)₃
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1735
_journal_page_last               1737
_journal_paper_doi               10.1107/S0108270195003088
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Li1.14 Nb0.93 Sc0.67 Cr0.40 P3 O12'
_chemical_formula_sum            'Cr0.4 Li1.14 Nb0.93 O12 P3 Sc0.67'
_chemical_formula_weight         430.17
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'IntTabIV, Table 2.2A'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.641(1)
_cell_length_b                   8.760(1)
_cell_length_c                   24.335(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1842.0(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2678
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_description
'parallelepiped limited by {100}, {010} and {001} forms'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.54
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1910
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1910
_reflns_number_total             2678
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1115.cif
_cod_data_source_block           du1115a
_cod_depositor_comments
;
Added _atom_site_type_symbol and _atom_site_occupancy to
the atoms loop to complete the structure as from the reference 

Luca Lutterotti 3/5/2013

#----------------------------------------------------------------------

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1842.0(7)
_cod_original_formula_sum        'Li1.14 Nb0.93 Sc0.67 Cr0.40 P3 O12'
_cod_database_code               2003885
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_occupancy
M(1)a .49931(6) .28465(5) .43156(2) .0077 Nb 0.606
M(1)b .49931(6) .28465(5) .43156(2) .0077 Cr 0.394
M(2)a .50104(7) .21634(7) .18028(2) .0090 Nb 0.326
M(2)b .50104(7) .21634(7) .18028(2) .0090 Sc 0.674
P(1) .3486(1) .3666(1) .55307(4) .0092 P 1
P(2) .2881(1) .4959(1) .87679(5) .0093 P 1
P(3) .1411(1) .3553(1) .19894(4) .0072 P 1
O(1) .4264(4) .2688(4) .5088(1) .019 O 1
O(2) .1729(4) .3486(4) .5466(1) .016 O 1
O(3) .3838(4) .5357(4) .5439(1) .017 O 1
O(4) .4029(4) .3153(4) .6086(1) .021 O 1
O(5) .1947(4) .3901(4) .8405(2) .026 O 1
O(6) .3992(4) .5838(4) .8398(1) .019 O 1
O(7) .1854(4) .6012(4) .9107(2) .022 O 1
O(8) .3844(4) .4047(4) .9184(2) .023 O 1
O(9) .0789(5) .2406(4) .2408(1) .019 O 1
O(10) .0821(4) .3020(4) .1429(1) .019 O 1
O(11) .0855(4) .5167(4) .2123(1) .016 O 1
O(12) .3183(4) .3535(4) .2008(1) .017 O 1
Li(1) .039(2) .467(2) .7144(5) .036(3) Li 1
Li(2) .5 .5 .0 .052(7) Li 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) M(1) O(1) 86.80(10) yes
O(3) M(1) O(1) 86.10(10) yes
O(3) M(1) O(2) 90.10(10) yes
O(7) M(1) O(1) 91.3(2) yes
O(7) M(1) O(2) 174.4(7) yes
O(7) M(1) O(3) 95.1(2) yes
O(8) M(1) O(1) 86.3(2) yes
O(8) M(1) O(2) 85.90(10) yes
O(5) M(1) O(3) 171.5(4) yes
O(8) M(1) O(7) 88.7(2) yes
O(10) M(1) O(1) 177.0(8) yes
O(10) M(1) O(2) 91.00(10) yes
O(10) M(1) O(3) 91.80(10) yes
O(10) M(1) O(7) 91.1(2) yes
O(10) M(1) O(8) 95.7(2) yes
O(5) M(2) O(4) 94.1(2) yes
O(6) M(2) O(4) 95.3(2) yes
O(6) M(2) O(5) 89.20(10) yes
O(9) M(2) O(4) 173.1(4) yes
O(9) M(2) O(5) 90.6(2) yes
O(9) M(2) O(6) 89.80(10) yes
O(11) M(2) O(4) 93.40(10) yes
O(11) M(2) O(5) 90.2(2) yes
O(11) M(2) O(6) 171.3(4) yes
O(11) M(2) O(9) 81.50(10) yes
O(12) M(2) O(4) 88.10(10) yes
O(12) M(2) O(5) 172.1(5) yes
O(12) M(2) O(6) 83.00(10) yes
O(12) M(2) O(9) 87.90(10) yes
O(12) M(2) O(11) 97.30(10) yes
O(2) P(1) O(1) 107.7(2) yes
O(3) P(1) O(1) 110.6(2) yes
O(3) P(1) O(2) 106.3(2) yes
O(4) P(1) O(1) 109.2(2) yes
O(4) P(1) O(2) 111.8(2) yes
O(4) P(1) O(3) 111.1(2) yes
O(6) P(2) O(5) 107.5(2) yes
O(7) P(2) O(5) 112.1(2) yes
O(7) P(2) O(6) 112.4(2) yes
O(8) P(2) O(5) 110.8 yes
O(8) P(2) O(6) 108.1(2) yes
O(8) P(2) O(7) 105.9(2) yes
O(10) P(3) O(9) 106.0(2) yes
O(11) P(3) O(9) 110.8(2) yes
O(11) P(3) O(10) 111.6(2) yes
O(12) P(3) O(9) 109.0(2) yes
O(12) P(3) O(10) 110.9(2) yes
O(12) P(3) O(11) 108.5(2) yes
O(9) Li(1) O(6) 140.7(4) yes
O(11) Li(1) O(6) 102.2(2) yes
O(11) Li(1) O(9) 82.8(4) yes
O(12) Li(1) O(6) 82.3(5) yes
O(12) Li(1) O(9) 131.8(3) yes
O(12) Li(1) O(11) 113.6(8) yes
O(1) Li(2) O(1) 180 yes
O(2) Li(2) O(1) 69.90(10) yes
O(2) Li(2) O(1) 110.10(10) yes
O(2) Li(2) O(1) 110.10(10) yes
O(2) Li(2) O(1) 69.90(10) yes
O(2) Li(2) O(2) 180 yes
O(8) Li(2) O(1) 68.00(10) yes
O(8) Li(2) O(1) 112.00(10) yes
O(8) Li(2) O(2) 70.00(10) yes
O(8) Li(2) O(2) 110.00(10) yes
O(8) Li(2) O(1) 112.00(10) yes
O(8) Li(2) O(1) 68.00(10) yes
O(8) Li(2) O(2) 110.00(10) yes
O(8) Li(2) O(2) 70.00(10) yes
O(8) Li(2) O(8) 180 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) O(1) 1.987(2) yes
O(1) O(2) 2.723(6) yes
O(1) O(3) 2.696(6) yes
O(1) O(7) 2.816(7) yes
O(1) O(8) 2.698(7) yes
O(1) O(1) 3.940(7) yes
O(2) O(2) 1.974(3) yes
O(2) O(3) 2.785(7) yes
O(2) O(7) 3.920(9) yes
O(2) O(8) 2.680(6) yes
O(2) O(10) 2.801(5) yes
O(3) O(3) 1.963(3) yes
O(3) O(7) 2.888(7) yes
O(3) O(8) 3.912(9) yes
O(3) O(10) 2.813(5) yes
O(7) O(7) 1.951(3) yes
O(7) O(8) 2.733(6) yes
O(7) O(10) 2.786(7) yes
O(8) O(8) 1.960(3) yes
O(8) O(10) 2.902(7) yes
O(10) O(10) 1.954(2) yes
O(4) O(4) 1.959(3) yes
O(4) O(5) 2.885(6) yes
O(4) O(6) 2.935(7) yes
O(4) O(9) 3.998(7) yes
O(4) O(11) 2.923(5) yes
O(4) O(12) 2.785(5) yes
O(5) O(5) 1.981(3) yes
O(5) O(6) 2.803(7) yes
O(5) O(9) 2.863(5) yes
O(5) O(11) 2.860(6) yes
O(5) O(12) 4.018(9) yes
O(6) O(6) 2.012(3) yes
O(6) O(9) 2.865(5) yes
O(6) O(11) 3.228(5) yes
O(6) O(12) 2.690(6) yes
O(9) O(9) 2.046(3) yes
O(9) O(11) 2.677(6) yes
O(9) O(12) 2.841(7) yes
O(11) O(11) 2.055(3) yes
O(11) O(12) 3.078(7) yes
O(12) O(12) 2.046(3) yes
O(1) O(1) 1.532(2) yes
O(1) O(2) 2.477(6) yes
O(1) O(3) 2.516(6) yes
O(1) O(4) 2.471(4) yes
O(2) O(2) 1.535(3) yes
O(2) O(3) 2.452(6) yes
O(2) O(4) 2.512(5) yes
O(3) O(3) 1.529(3) yes
O(3) O(4) 2.497(5) yes
O(4) O(4) 1.499(2) yes
O(5) O(5) 1.513(2) yes
O(5) O(6) 2.450(6) yes
O(5) O(7) 2.519(6) yes
O(5) O(8) 2.509(6) yes
O(6) O(6) 1.525(2) yes
O(6) O(7) 2.532(6) yes
O(6) O(8) 2.477(6) yes
O(7) O(7) 1.523(3) yes
O(7) O(8) 2.440(6) yes
O(8) O(8) 1.535(3) yes
O(9) O(9) 1.528(2) yes
O(9) O(10) 2.443(4) yes
O(9) O(11) 2.517(6) yes
O(9) O(12) 2.491(6) yes
O(10) O(10) 1.529(2) yes
O(10) O(11) 2.528(5) yes
O(10) O(12) 2.521(5) yes
O(11) O(11) 1.528(3) yes
O(11) O(12) 2.484(6) yes
O(12) O(12) 1.532(3) yes
O(6) O(6) 2.06(2) yes
O(6) O(9) 3.786(8) yes
O(6) O(11) 3.228(5) yes
O(6) O(12) 2.690(6) yes
O(9) O(9) 1.96(2) yes
O(9) O(11) 2.677(6) yes
O(9) O(12) 2.638(8) yes
O(11) O(11) 2.090(10) yes
O(11) O(12) 3.442(7) yes
O(12) O(12) 2.03(2) yes
O(1) O(1) 2.448(4) yes
O(1) O(1) 4.900(10) yes
O(1) O(2) 2.723(6) yes
O(1) O(2) 3.890(9) yes
O(1) O(8) 2.698(7) yes
O(1) O(8) 4.000(10) yes
O(1) O(1) 2.448(4) yes
O(1) O(2) 3.890(9) yes
O(1) O(2) 2.723(6) yes
O(1) O(8) 4.000(10) yes
O(1) O(8) 2.698(7) yes
O(2) O(2) 2.297(4) yes
O(2) O(2) 2.590(10) yes
O(2) O(8) 2.680(6) yes
O(2) O(8) 3.830(10) yes
O(2) O(2) 2.297(4) yes
O(2) O(8) 3.830(10) yes
O(2) O(8) 2.680(6) yes
O(8) O(8) 2.374(5) yes
O(8) O(8) 4.750(10) yes
O(8) O(8) 2.374(5) yes
