#------------------------------------------------------------------------------
#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/29/2102923.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_2102923
loop_
_publ_author_name
'Pramana, S.S'
'Klooster, W.T'
'White, T.J'
_publ_contact_author_address
;Division of Materials Science,
50 Nanyang Avenue,
Singapore,
639798
;
_publ_contact_author_email       tjwhite@ntu.edu.sg
_publ_contact_author_fax         (65)67909081
_publ_contact_author_name        'TJ White'
_publ_contact_author_phone       (65)67906728
_publ_section_title
;
 Framework `interstitial' oxygen in La~10~(GeO~4~)~5~(GeO~5~)O~2~
 apatite electrolyte
;
_journal_coeditor_code           LM5010
_journal_date_accepted           2007-05-17
_journal_date_recd_electronic    2007-04-19
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              597
_journal_page_last               602
_journal_paper_category          FA
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Ge6 La10 O27'
_chemical_formula_weight         2256.699
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.960(5)
_cell_angle_beta                 88.079(5)
_cell_angle_gamma                120.890(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9346(7)
_cell_length_b                   9.9132(7)
_cell_length_c                   7.3021(5)
_cell_measurement_reflns_used    1402
_cell_measurement_temperature    300
_cell_volume                     616.78(8)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Shimadzu XRD 6000'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_exptl_absorpt_coefficient_mu    0.0099
_exptl_crystal_density_diffrn    6.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_refine_ls_goodness_of_fit_all   0.72
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    lm5010.cif
_[local]_cod_data_source_block   La10(GeO4)5(GeO5)O2
_[local]_cod_cif_authors_sg_Hall -P_1
_[local]_cod_chemical_formula_sum_orig 'La10 Ge6 O27'
_cod_original_cell_volume        616.80(10)
_cod_database_code               2102923
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_type_symbol
_atom_type_scat_source
La 'International Tables for Crystallography Volume C'
Ge 'International Tables for Crystallography Volume C'
O 'International Tables for Crystallography Volume C'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La1 0.3410(10) 0.6410(10) 0.006(2) 1.000
La La2 0.3020(10) 0.6670(10) 0.508(2) 1.000
La La3 0.2350(10) 0.9930(10) 0.241(2) 1.000
La La4 0.0100(10) 0.2510(10) 0.264(2) 1.000
La La5 0.7710(10) 0.7970(10) 0.228(2) 1.000
Ge Ge1 0.3980(10) 0.3700(10) 0.282(2) 1.000
Ge Ge2 0.6140(10) 0.0150(10) 0.254(2) 1.000
Ge Ge3 0.992(3) 0.597(3) 0.231(3) 0.500
Ge Ge3a 0.936(3) 0.574(3) 0.257(3) 0.500
O O1 0.293(2) 0.465(2) 0.281(2) 1.000
O O2 0.502(2) 0.818(2) 0.258(2) 1.000
O O3 0.212(4) 0.701(5) 0.207(5) 0.500
O O3a 0.149(4) 0.665(4) 0.202(5) 0.500
O O4 0.615(2) 0.484(2) 0.295(2) 1.000
O O5 0.529(2) 0.135(2) 0.231(2) 1.000
O O6 0.882(4) 0.389(4) 0.201(5) 0.500
O O6a 0.824(4) 0.388(4) 0.240(5) 0.500
O O7 0.362(2) 0.278(2) 0.060(2) 1.000
O O8 0.769(2) 0.052(2) 0.094(2) 1.000
O O9 0.885(4) 0.637(4) 0.069(5) 0.500
O O9a 0.914(4) 0.661(5) 0.020(5) 0.500
O O10 0.676(2) 0.778(2) 0.549(2) 1.000
O O11 0.252(2) 0.901(2) 0.558(2) 1.000
O O12 0.068(4) 0.300(4) 0.577(5) 0.500
O O12a 0.017(3) 0.204(4) 0.615(4) 0.500
O O13 0.004(2) 0.020(3) 0.237(3) 1.000
O O14 0.028(4) 0.477(4) 0.511(5) 0.500
_journal_paper_doi 10.1107/S0108768107024317