data_global
_chemical_name_mineral 'Feruvite'
loop_
_publ_author_name
'Grice J D'
'Ercit T S'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 165 
_journal_year 1993
_journal_page_first 245
_journal_page_last 266
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Feruvite 53776
;
_database_code_amcsd 0018788
_chemical_compound_source 'Cuvier Island, New Zealand'
_chemical_formula_sum 'Ca.62 Na.4 Fe1.98 Mg2.04 Al4.8 Ti.28 Si5.77 B3.12 O31 H3.6'
_cell_length_a 16.000
_cell_length_b 16.000
_cell_length_c 7.248
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1606.900
_exptl_crystal_density_diffrn      3.201
_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   0.22220   0.62000   0.01770
NaX   0.00000   0.00000   0.22220   0.40000   0.01770
Fe2Y   0.12298   0.06149   0.63661   0.42000   0.00950
MgY   0.12298   0.06149   0.63661   0.40670   0.00950
AlY   0.12298   0.06149   0.63661   0.02670   0.00950
Fe3Y   0.12298   0.06149   0.63661   0.14670   0.00950
AlZ   0.29832   0.26167   0.61130   0.78670   0.00670
MgZ   0.29832   0.26167   0.61130   0.13670   0.00670
Fe3Z   0.29832   0.26167   0.61130   0.04670   0.00670
TiZ   0.29832   0.26167   0.61130   0.03000   0.00670
SiT   0.19151   0.18985   0.00000   0.96170   0.00600
BT   0.19151   0.18985   0.00000   0.02000   0.00600
TiT   0.19151   0.18985   0.00000   0.01670   0.00600
B   0.11000   0.22000   0.45180   1.00000   0.00840
O1   0.00000   0.00000   0.78120   1.00000   0.01900
O2   0.06070   0.12140   0.47640   1.00000   0.01160
O3   0.26600   0.13300   0.51250   1.00000   0.01410
O4   0.09190   0.18380   0.07100   1.00000   0.01140
O5   0.18140   0.09070   0.09020   1.00000   0.01110
O6   0.19530   0.18620   0.77890   1.00000   0.00980
O7   0.28420   0.28350   0.07890   1.00000   0.01050
O8   0.20880   0.26950   0.44110   1.00000   0.01230
H1   0.00000   0.00000   0.72500   0.60000   0.01000
H3   0.25800   0.12900   0.41200   1.00000   0.01000