# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Slater, Peter'
'Orera, Alodia'
'Sanjuan, Marisa'
'White, Tim'
'Baikie, Tom'
'Pramana, Stevin'
'Kendrick, Emma'
'Smith, Ronald'

_publ_contact_author_name        'Slater, Peter'
_publ_contact_author_email       p.r.slater@bham.ac.uk

_publ_section_title              
;
Apatite germanates doped with tungsten: synthesis, structure, and conductivity
;

# Attachment '- LaGeW apatite CIF.cif'

#TrackingRef '- LaGeW apatite CIF.cif'

data_La10Ge5.5W0.5O27.5
_database_code_depnum_ccdc_archive 'CCDC 781842'
_chemical_name_mineral           La10Ge5.5W0.5O27.5
_cell_length_a                   9.93017(14)
_cell_length_b                   9.93017(14)
_cell_length_c                   7.31590(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     624.758(19)
_chemical_formula_weight         1160.09
_symmetry_space_group_name_H-M   P63/m
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_Int_Tables_number      176
_cell_formula_units_Z            1
_cell_measurement_temperature    298
_pd_spec_mounting                'vanadium can with He exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_diffrn_ambient_temperature      298
_diffrn_source_type              'ISIS HRPD'
_diffrn_radiation_type           neutron
_diffrn_detector                 'He~3~ detector'
_pd_meas_number_of_points        4540
_pd_proc_ls_prof_R_factor        0.0402
_pd_proc_ls_prof_wR_factor       0.0301
_pd_proc_ls_prof_wR_expected     0.008
_refine_ls_goodness_of_fit_all   3.01
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_number_constraints    1

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
La 8.240 'International Tables for Crystallography Volume C'
Ge 8.185 'International Tables for Crystallography Volume C'
W 4.860 'International Tables for Crystallography Volume C'
O 5.803 'International Tables for Crystallography Volume C'

loop_

_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z+1/2
3 -y,x-y,+z
4 -x,-y,+z+1/2
5 y-x,-x,+z
6 +y,y-x,+z+1/2
-1 -x,-y,-z
-2 y-x,-x,-z+1/2
-3 +y,y-x,-z
-4 +x,+y,-z+1/2
-5 x-y,+x,-z
-6 -y,x-y,-z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

La La1 0.33333 0.66667 0.0023(5) 1.0 Uiso 0.0242(6) 4
La La2 0.2316(2) -0.0100(3) 0.25 1.0 Uiso 0.0138(4) 6
Ge Ge1 0.4007(2) 0.3764(2) 0.25 0.9167 Uiso 0.0092(3) 6
O- O1 0.3062(4) 0.4838(3) 0.25 1.0 Uani 0.0294 6
O- O2 0.6038(3) 0.4695(3) 0.2789(5) 0.5 Uiso 0.0067(7) 12
O- O3a 0.3587(4) 0.2566(3) 0.0633(4) 0.672(4) Uiso 0.0192(6) 12
O- O3b 0.2731(6) 0.2338(7) 0.0942(7) 0.328(4) Uiso 0.0191(6) 12
O- O4 0.0 0.0 0.207(1) 0.5 Uiso 0.045(3) 4
W W 0.40065(20) 0.37644(19) 0.25 0.0833 Uiso 0.00931(34) 6
O- O5 0.034(1) 0.496(2) 0.519(2) 0.125 Uiso 0.036(2) 12

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
O1 0.047(2) 0.024(2) 0.0 0.023(2) 0.0 0.027(2)

#===END