data_global
_chemical_name_mineral 'Rossmanite'
loop_
_publ_author_name
'Ertl A'
'Rossman G R'
'Hughes J M'
'Prowatke S'
'Ludwig T'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 481
_journal_page_last 487
_publ_section_title
;
 Mn-bearing "oxy-rossmanite" with tetrahedrally-coordinated Al and B from
 Austria: Structure, chemistry, and infrared and optical spectroscopic study
 Sample: REDT4
 Reported formula: (Na.46 Ca.01) (Al2.35 Li.32 Mn2+.28 Fe2+.04 Ti4+.01) Al6
 (Si5.51 Al.25 B.24) O18 (BO3)3 [(OH)2.80 O.20] [O.86 (OH).10 F.04]
 Tourmaline
;
_database_code_amcsd 0003739
_chemical_compound_source 'Eibenstein an der Thaya, Lower Austria'
_chemical_formula_sum 'Na.46 Ca.01 Al8.601 Li.321 Mn.279 Fe.039 Ti.012 Si5.508 B3.24 O30.96 F.04 H2.899'
_cell_length_a 15.8171
_cell_length_b 15.8171
_cell_length_c 7.0935
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1536.897
_exptl_crystal_density_diffrn      3.086
_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
NaX   0.00000   0.00000   0.25000   0.46000   0.02780
CaX   0.00000   0.00000   0.25000   0.01000   0.02780
AlY   0.12150   0.06075  -0.33640   0.78300   0.00870
LiY   0.12150   0.06075  -0.33640   0.10700   0.00870
Mn2Y   0.12150   0.06075  -0.33640   0.09300   0.00870
Fe2Y   0.12150   0.06075  -0.33640   0.01300   0.00870
Ti4Y   0.12150   0.06075  -0.33640   0.00400   0.00870
AlZ   0.29652   0.26001  -0.36460   1.00000   0.00795
SiT   0.19152   0.18960   0.03020   0.91800   0.00585
AlT   0.19152   0.18960   0.03020   0.04200   0.00585
BT   0.19152   0.18960   0.03020   0.04000   0.00585
B   0.10969   0.21937   0.48010   1.00000   0.00840
O1   0.00000   0.00000  -0.20490   0.86000   0.01480
O-H1   0.00000   0.00000  -0.20490   0.10000   0.01480
F1   0.00000   0.00000  -0.20490   0.04000   0.01480
O2   0.06064   0.12128   0.52020   1.00000   0.01340
O3   0.25794   0.12897  -0.46380   1.00000   0.01280
O4   0.09530   0.19060   0.10380   1.00000   0.01330
O5   0.18804   0.09402   0.12520   1.00000   0.01380
O6   0.19336   0.18311  -0.19760   1.00000   0.01010
O7   0.28715   0.28675   0.10380   1.00000   0.00930
O8   0.20954   0.27049   0.46460   1.00000   0.00980
H3   0.24600   0.12310   0.41500   0.93300   0.05400