data_global
_chemical_name_mineral 'Dravite'
loop_
_publ_author_name
'Vereshchagin O S'
'Rozhdestvenskaya I V'
'Frank-Kamenetskaya O V'
'Zolotarev A A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 26 
_journal_year 2014
_journal_page_first 309
_journal_page_last 321
_publ_section_title
;
 Ion substitutions and structural adjustment in Cr-bearing tourmalines
 Note: Sample 3
;
_database_code_amcsd 0020156
_chemical_compound_source 'Shabrovskoe ore district, Middle Urals, Russia'
_chemical_formula_sum 'Ca.13 Na.63 (Al5.85 Cr.81 Fe.09 Mg2.25) Si6 B3 O31 H3.4'
_cell_length_a 15.933
_cell_length_b 15.933
_cell_length_c 7.213
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1585.775
_exptl_crystal_density_diffrn      3.078
_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_occupancy
_atom_site_U_iso_or_equiv
CaX   0.00000   0.00000   0.22740   0.13000   0.01290
NaX   0.00000   0.00000   0.22740   0.63000   0.01290
AlY   0.12349   0.06175   0.63613   0.65000   0.00364
CrY   0.12349   0.06175   0.63613   0.09000   0.00364
FeY   0.12349   0.06175   0.63613   0.01000   0.00364
MgY   0.12349   0.06175   0.63613   0.25000   0.00364
AlZ   0.29778   0.26162   0.61020   0.65000   0.00298
CrZ   0.29778   0.26162   0.61020   0.09000   0.00298
FeZ   0.29778   0.26162   0.61020   0.01000   0.00298
MgZ   0.29778   0.26162   0.61020   0.25000   0.00298
SiT   0.19152   0.18957   0.00000   1.00000   0.00338
B   0.11006   0.22012   0.45340   1.00000   0.00440
O-Hw   0.00000   0.00000   0.76980   0.85000   0.00740
O1w   0.00000   0.00000   0.76980   0.15000   0.00740
O2   0.06060   0.12120   0.48760   1.00000   0.00830
O-Hv   0.26056   0.13028   0.50970   0.85000   0.00790
O3v   0.26056   0.13028   0.50970   0.15000   0.00790
O4   0.09329   0.18658   0.07210   1.00000   0.00660
O5   0.18393   0.09197   0.09290   1.00000   0.00600
O6   0.19398   0.18408   0.77750   1.00000   0.00590
O7   0.28505   0.28483   0.07680   1.00000   0.00620
O8   0.20889   0.26976   0.43910   1.00000   0.00720