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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/81/1518160.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_1518160
loop_
_publ_author_name
'Nowitzki, B.'
'Hoppe, R.'
_publ_section_title
;
 Neues uber oxide vom typ A [(TO)n] : NaLi3SiO4, NaLi3GeO4 und NaLi3TiO4
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              217
_journal_page_last               230
_journal_volume                  23
_journal_year                    1986
_chemical_formula_sum            'Ge Li3 Na O4'
_chemical_formula_weight         180.42
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.070(1)
_cell_length_b                   11.070(1)
_cell_length_c                   12.808(3)
_cell_volume                     1569.6(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.781
_exptl_crystal_density_diffrn    3.054
_exptl_crystal_density_meas      3.03
_exptl_crystal_F_000             1344
_refine_ls_number_parameters     47
_refine_ls_number_reflns         243
_refine_ls_R_factor_gt           0.087
_refine_ls_wR_factor_gt          0.082
_cod_data_source_file            RCM-1986-23-217-230-2.cif
_cod_data_source_block           NaLi3GeO4
_cod_original_cell_volume        1569.6(5)
_cod_original_sg_symbol_H-M      'I 41/a:1'
_cod_database_code               1518160
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,1/2+x,1/4+z
3 1/2-x,1/2-y,1/2+z
4 1/2+y,-x,3/4+z
5 -x,1/2-y,1/4-z
6 1/2+y,1/2-x,1/2-z
7 1/2+x,y,3/4-z
8 -y,x,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-y,x,3/4+z
11 -x,-y,z
12 y,1/2-x,1/4+z
13 1/2-x,-y,3/4-z
14 y,-x,-z
15 x,1/2+y,1/4-z
16 1/2-y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge 0.0058(5) 0.0074(5) 0.0028(4) 0.0001(5) 0.0005(4) 0.0007(4)
Na 0.022(3) 0.018(3) 0.022(2) 0.003(2) 0.004(2) 0.001(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ge Ge Uani 0.53440(10) 0.32300(10) 0.31830(10) 1.000 0.0053(3)
O1 O Uiso 0.5603(6) 0.1702(6) 0.8211(5) 1.000 0.0088(14)
O2 O Uiso 0.3499(6) 0.5495(6) 0.7953(5) 1.000 0.0101(15)
O3 O Uiso 0.1649(6) 0.9115(6) 0.8252(5) 1.000 0.0089(14)
O4 O Uiso 0.0804(6) 0.6707(6) 0.8098(5) 1.000 0.0089(14)
Na Na Uani 0.2744(4) 0.7373(4) 0.7174(3) 1.000 0.0207(16)
Li1 Li Uiso 0.162(2) 0.028(2) 0.9391(14) 1.000 0.017(4)
Li2 Li Uiso 0.1547(15) 0.521(2) 0.8211(13) 1.000 0.011(4)
Li3 Li Uiso 0.1401(15) 0.003(2) 0.6947(13) 1.000 0.011(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ge O2 110.2(3) 5_656 8_656 yes
O1 Ge O3 115.3(3) 5_656 9_544 yes
O1 Ge O4 105.2(3) 5_656 9_544 yes
O2 Ge O3 112.6(3) 8_656 9_544 yes
O2 Ge O4 105.3(3) 8_656 9_544 yes
O3 Ge O4 107.5(3) 9_544 9_544 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge O1 1.764(7) 5_656 yes
Ge O2 1.752(7) 8_656 yes
Ge O3 1.748(7) 9_544 yes
Ge O4 1.765(7) 9_544 yes
