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 1
;
_database_code_amcsd 0020154
_chemical_compound_source 'Shabrovskoe ore district, Middle Urals, Russia'
_chemical_formula_sum 'Ca.06 Na.64 Al5.7 Cr.72 Fe.18 Mg2.52 Si5.88 B3 O31 H3.96'
_cell_length_a 15.926
_cell_length_b 15.926
_cell_length_c 7.210
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1583.723
_exptl_crystal_density_diffrn      3.074
_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   0.23000   0.06000   0.01970
NaX   0.00000   0.00000   0.23000   0.64000   0.01970
AlY   0.12375   0.06188   0.63590   0.62000   0.00590
CrY   0.12375   0.06188   0.63590   0.08000   0.00590
FeY   0.12375   0.06188   0.63590   0.02000   0.00590
MgY   0.12375   0.06188   0.63590   0.28000   0.00590
AlZ   0.29791   0.26162   0.61100   0.62000   0.00410
CrZ   0.29791   0.26162   0.61100   0.08000   0.00410
FeZ   0.29791   0.26162   0.61100   0.02000   0.00410
MgZ   0.29791   0.26162   0.61100   0.28000   0.00410
SiT   0.19143   0.18963   0.00000   0.98000   0.00490
AlT   0.19143   0.18963   0.00000   0.02000   0.00490
B   0.10970   0.21940   0.45460   1.00000   0.00810
O-Hw   0.00000   0.00000   0.76900   0.99000   0.01200
O1w   0.00000   0.00000   0.76900   0.01000   0.01200
O2   0.06065   0.12130   0.48840   1.00000   0.01100
O-Hv   0.25980   0.12990   0.51160   0.99000   0.01210
O3v   0.25980   0.12990   0.51160   0.01000   0.01210
O4   0.09310   0.18620   0.07160   1.00000   0.01190
O5   0.18380   0.09190   0.09290   1.00000   0.01060
O6   0.19410   0.18450   0.77810   1.00000   0.00890
O7   0.28490   0.28480   0.07800   1.00000   0.00880
O8   0.20880   0.26950   0.44060   1.00000   0.01100