data_global
_chemical_name_mineral 'Feruvite'
loop_
_publ_author_name
'Grice J D'
'Robinson G W'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 27 
_journal_year 1989
_journal_page_first 199
_journal_page_last 203
_publ_section_title
;
 Feruvite, a new member of the tourmaline group, and its crystal structure
;
_database_code_amcsd 0005228
_chemical_compound_source 'Cuvier Island, New Zealand'
_chemical_formula_sum '(Ca.62 Na.38) Fe1.992 Mg2.025 Ti.291 Al4.722 Si6 B3 O31 H4'
_cell_length_a 16.012
_cell_length_b 16.012
_cell_length_c 7.245
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1608.645
_exptl_crystal_density_diffrn      3.209
_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 ?
NaX   0.00000   0.00000   0.22220   0.38000 ?
FeY   0.12299   0.06149   0.63661   0.51000 ?
MgY   0.12299   0.06149   0.63661   0.40300 ?
TiY   0.12299   0.06149   0.63661   0.09700 ?
AlZ   0.29832   0.26167   0.61132   0.78700 ?
MgZ   0.29832   0.26167   0.61132   0.13600 ?
FeZ   0.29832   0.26167   0.61132   0.07700 ?
SiT   0.19151   0.18985   0.00000   1.00000 ?
B   0.11001   0.22003   0.45175   1.00000 ?
O1   0.00000   0.00000   0.78120   1.00000 ?
O2   0.06070   0.12140   0.47640   1.00000 ?
O3   0.26600   0.13300   0.51250   1.00000 ?
O4   0.09190   0.18380   0.07100   1.00000 ?
O5   0.18140   0.09070   0.09020   1.00000 ?
O6   0.19530   0.18620   0.77890   1.00000 ?
O7   0.28420   0.28350   0.07890   1.00000 ?
O8   0.20880   0.26950   0.44110   1.00000 ?
H1   0.00000   0.00000   0.72500   1.00000   0.01000
H3   0.25800   0.12900   0.41200   1.00000   0.01000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaX 0.01670 0.01670 0.01970 0.00835 0.00000 0.00000
NaX 0.01670 0.01670 0.01970 0.00835 0.00000 0.00000
FeY 0.01020 0.00730 0.01190 0.00510 -0.00440 -0.00220
MgY 0.01020 0.00730 0.01190 0.00510 -0.00440 -0.00220
TiY 0.01020 0.00730 0.01190 0.00510 -0.00440 -0.00220
AlZ 0.00630 0.00660 0.00650 0.00310 0.00010 0.00080
MgZ 0.00630 0.00660 0.00650 0.00310 0.00010 0.00080
FeZ 0.00630 0.00660 0.00650 0.00310 0.00010 0.00080
SiT 0.00570 0.00550 0.00670 0.00260 -0.00030 -0.00050
B 0.00830 0.00950 0.00790 0.00470 -0.00030 -0.00060
O1 0.02010 0.02010 0.01690 0.01005 0.00000 0.00000
O2 0.01190 0.00650 0.01470 0.00320 0.00100 0.00200
O3 0.02150 0.01660 0.00580 0.01080 0.00190 0.00090
O4 0.00880 0.01680 0.01140 0.00840 -0.00060 -0.00120
O5 0.01580 0.00830 0.01180 0.00790 0.00150 0.00080
O6 0.01140 0.01070 0.00800 0.00610 -0.00070 -0.00160
O7 0.00910 0.00760 0.01170 0.00180 -0.00290 -0.00070
O8 0.00690 0.01100 0.01840 0.00410 0.00060 0.00200