#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003323.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_2003323
loop_
_publ_author_name
'MacDonald, D. J.'
'Hawthorne, F. C.'
_publ_section_title
;
 Cu-Bearing Tourmaline from Paraiba, Brazil
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              555
_journal_page_last               557
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Paraiba, Brazil'
_chemical_formula_sum            'Al8 B3 Li Na O31 Si6'
_chemical_formula_weight         940.16
_space_group_IT_number           160
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.818(2)
_cell_length_b                   15.818(2)
_cell_length_c                   7.087(1)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    297
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     1535.7(3)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1122
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Bright blue'
_exptl_crystal_density_diffrn    3.070
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_size_rad          0.24
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef
'0.0015(2),  form given in SHELXTL/PC User's Manual (Sheldrick, 1990)'
_refine_ls_extinction_method     'isotropic (empirical)'
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1114
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + 0.00061F^2^]'
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          1114
_reflns_number_total             1122
_reflns_observed_criterion       I>2.5\sI
_[local]_cod_data_source_file    br1070.cif
_[local]_cod_data_source_block   T54
_[local]_cod_cif_authors_sg_H-M  'R 3 m {hexagonal axes}'
_[local]_cod_chemical_formula_sum_orig 'Al8 B3 Li1 Na1 O31 Si6'
_cod_original_cell_volume        1535.8(4)
_cod_database_code               2003323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3+y-x,1/3-x,1/3+z
2/3-y,1/3-x,1/3+z
2/3+y-x,1/3+y,1/3+z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3+y-x,2/3-x,2/3+z
1/3-y,2/3-x,2/3+z
1/3+y-x,2/3+y,2/3+z
1/3+x,2/3+x-y,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na .0 .0 .8408 .0274(9)
Li .06155(4) .93845(4) .4396(4) .0060(3)
Al .26003(4) .29690(3) .4643(4) .0052(2)
Si .18989(3) .19191(3) .0736(4) .0056(2)
B .89061(9) .10939(9) .6187(5) .0068(7)
O1 .0 .0 .2946(7) .0288(1)
O2 .93945(7) .06055(7) .5838(5) .0136(5)
O3 .13203(8) .86797(8) .5666(5) .0135(5)
O4 .90603(7) .09397(7) .0009(5) .0097(5)
O5 .09363(7) .90637(7) -.0231(5) .0103(5)
O6 .1846(1) .1954(1) .2993(5) .0088(4)
O7 .28637(8) .2865(1) -.0045(4) .0072(4)
O8 .2699(1) .2094(1) .6348(4) .0082(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Na O2 2.464(3) yes
Na O4 2.814(2) yes
Na O5 2.7410(10) yes
Li O3 2.131(2) yes
Li O1 1.975(3) yes
Li O2 1.960(3) yes
Li O6 1.964(3) yes
Al O6 1.858(3) yes
Al O8 1.902(3) yes
Al O3 1.960(2) yes
Al O7 1.943(2) yes
Al O7 1.877(3) yes
Al O8 1.884(3) yes
Si O6 1.604(4) yes
Si O7 1.609(2) yes
Si O4 1.618(2) yes
Si O5 1.638(2) yes
B O2 1.3610(10) yes
B O8 1.374(2) yes