#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003324.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_2003324
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_page_first    	555
_journal_page_last    	557
_publ_section_title
;
Cu-Bearing Tourmaline from Paraiba, Brazil
;
_chemical_formula_sum            'Al8 B3 Li Na O31 Si6'
_[local]_cod_chemical_formula_sum_orig 'Al8 B3 Li1 Na1 O31 Si6'
_chemical_formula_weight    	938.15
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 m {hexagonal axes}'
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'
_cell_length_a    	15.805(2)
_cell_length_b    	15.805(2)
_cell_length_c    	7.084(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	120
_cell_volume    	1532.6(5)
_cell_formula_units_Z    	3
_exptl_crystal_density_diffrn    	3.064
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	40
_cell_measurement_theta_min    	3
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	1.04
_cell_measurement_temperature    	297
_exptl_crystal_description    	'trigonal prism'
_exptl_crystal_size_max    	?
_exptl_crystal_size_mid    	?
_exptl_crystal_size_min    	?
_exptl_crystal_size_rad    	0.22
_exptl_crystal_colour    	'Pale blue'
_chemical_compound_source    	'Paraiba, Brazil'
_diffrn_measurement_device    	'Nicolet R3m'
_diffrn_measurement_method    	'\q-2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.716
_exptl_absorpt_correction_T_max    	0.767
_diffrn_reflns_number    	1122
_reflns_number_total    	1122
_reflns_number_observed    	1122
_reflns_observed_criterion    	I>2.5\sI
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	30
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	19
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	48
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	1.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.020
_refine_ls_wR_factor_obs    	0.023
_refine_ls_goodness_of_fit_obs    	1.4
_refine_ls_number_reflns    	1112
_refine_ls_number_parameters    	92
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'w= 1/[\s^2^(F) + 0.00058F^2^]'
_refine_ls_shift/esd_max    	0.04
_refine_diff_density_max    	0.18
_refine_diff_density_min    	-0.18
_refine_ls_extinction_method    	'isotropic(empirical)'
_refine_ls_extinction_coef
;0.0006(2),  form given in SHELXTL/PC User's Manual (Sheldrick, 1990)
;
_atom_type_scat_source    	'Cromer & Mann (1968)'
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 .0272(10)
    Li .06106(4) .93894(4) .4393(5) .0058(3)
    Al .25994(4) .29674(3) .4650(4) .0056(2)
    Si .18977(3) .19175(3) .0737(5) .0055(2)
    B .89073(9) .10927(9) .6197(6) .0069(7)
    O1 .0 .0 .2965(7) .0255(9)
    O2 .93938(7) .06062(7) .5833(5) .0139(6)
    O3 .13148(8) .86852(8) .5670(6) .0131(5)
    O4 .90567(7) .09433(7) .0008(5) .0089(5)
    O5 .09369(7) .90631(7) -.0228(5) .0097(5)
    O6 .1847(1) .1950(1) .2996(5) .0088(4)
    O7 .28641(8) .2865(1) -.0040(5) .0078(4)
    O8 .2703(1) .2095(1) .6355(5) .0082(4)
_cod_database_code 2003324