data_global
_chemical_name_mineral 'Fluor-buergerite'
loop_
_publ_author_name
'Tippe A'
'Hamilton W C'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 101
_journal_page_last 113
_publ_section_title
;
 A neutron-diffraction study of the ferric tourmaline, buergerite
;
_database_code_amcsd 221
_chemical_compound_source 'Mexquitic, San Luis Potosi, Mexico'
_chemical_formula_sum 'Na Fe3 Al6 Si6 B3 F O30 H3'
_cell_length_a 15.869
_cell_length_b 15.869
_cell_length_c 7.188
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 1567.609
_exptl_crystal_density_diffrn  3.354
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,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
NaX   0.0  0.0  0.21186  2.0
FeY   -0.06614  0.06614  0.62217  2.0
AlZ   0.29925  0.25919  0.6045  2.0
SiT   0.19171  0.19087  0.0  2.0
B   0.11001  -0.11001  0.45172  2.0
F1   0.0  0.0  0.7685  2.0
O2   0.06042  -0.06042  0.48532  2.0
O3   -0.13205  0.13205  0.52026  2.0
O4   0.09463  -0.09463  0.07612  2.0
O5   -0.09117  0.09117  0.08362  2.0
O6   0.1932  0.18712  0.77538  2.0
O7   0.28708  0.28592  0.07513  2.0
O8   0.20925  0.26971  0.43868  2.0
H   -0.1313  0.1313  0.3889  0.0304
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX   0.0311  0.0311  0.01885  0.01555  0.0  0.0
FeY   0.00986  0.00986  0.01531  0.00144  0.00435  -0.00435
AlZ   0.00603  0.00555  0.0061  0.00134  -0.00035  0.00205
SiT   0.00603  0.00593  0.0077  0.00277  -0.00025  -0.0017
B   0.00565  0.00565  0.0089  0.00287  0.0009  -0.0009
F1   0.01837  0.01837  0.0094  0.00919  0.0  0.0
O2   0.00947  0.00947  0.01086  0.00737  0.00045  -0.00045
O3   0.00641  0.00641  0.00997  -0.00038  -0.00055  0.00055
O4   0.00823  0.00823  0.00932  0.00316  -0.001  0.001
O5   0.00909  0.00909  0.0078  0.00144  -0.00015  0.00015
O6   0.00679  0.00756  0.00529  0.00211  5e-05  -0.0003
O7   0.00584  0.0045  0.00825  0.00115  5e-05  -0.00105
O8   0.00373  0.00919  0.01076  0.00249  0.0016  0.0026