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: REDT1
 Reported formula: (Na.46 Ca.01) (Al2.37 Li.33 Mn2+.25 Fe2+.04 Ti4+.01) Al6
 (Si5.47 Al.28 B.25) O18 (BO3)3 [(OH)2.85 O.15] [O.86 (OH).10 F.04]
 Tourmaline
;
_database_code_amcsd 0003738
_chemical_compound_source 'Eibenstein an der Thaya, Lower Austria'
_chemical_formula_sum 'Na.46 Ca.01 Al8.652 Li.33 Mn.249 Fe.039 Ti.009 Si5.472 B3.252 O30.96 F.04 H4.85'
_cell_length_a 15.8031
_cell_length_b 15.8031
_cell_length_c 7.0877
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1532.923
_exptl_crystal_density_diffrn      3.096
_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   0.02750
CaX   0.00000   0.00000   0.25000   0.01000   0.02750
AlY   0.12146   0.06073  -0.33620   0.79000   0.00814
LiY   0.12146   0.06073  -0.33620   0.11000   0.00814
Mn2Y   0.12146   0.06073  -0.33620   0.08300   0.00814
Fe2Y   0.12146   0.06073  -0.33620   0.01300   0.00814
Ti4Y   0.12146   0.06073  -0.33620   0.00300   0.00814
AlZ   0.29651   0.25999  -0.36430   1.00000   0.00762
SiT   0.19154   0.18958   0.03030   0.91200   0.00598
BT   0.19154   0.18958   0.03030   0.04200   0.00598
AlT   0.19154   0.18958   0.03030   0.04700   0.00598
B   0.10956   0.21912   0.48030   1.00000   0.00770
O1   0.00000   0.00000  -0.20520   0.86000   0.01490
O-H1   0.00000   0.00000  -0.20520   0.10000   0.01490
F1   0.00000   0.00000  -0.20520   0.04000   0.01490
O2   0.06065   0.12131   0.52050   1.00000   0.01300
O3   0.25787   0.12893  -0.46360   1.00000   0.01260
O4   0.09524   0.19049   0.10430   1.00000   0.01240
O5   0.18806   0.09403   0.12580   1.00000   0.01270
O6   0.19340   0.18302  -0.19740   1.00000   0.00945
O7   0.28717   0.28662   0.10440   1.00000   0.00906
O8   0.20959   0.27052   0.46490   1.00000   0.00910
H3   0.25100   0.12560   0.42300   0.95000   0.05300