#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000097
_chemical_name_systematic
;
Sodium manganese calcium lithium alumoborosilicate fluoride hydroxide *
;
_chemical_name_mineral             'Elbaite'
_chemical_formula_sum
;
H8.62 Al22.78 B9.11 Ca.42 F1.81 Fe.09 K.01 Li3.74 Mn.84 Na1.69 O91.19
Si17.94
;
_publ_section_title
;
Refinement of the Crystal Structure of Elbaite and the Mechanism of
Tourmaline Solid Solution
;
loop_
_publ_author_name
  'Donnay, G'
  'Barton, R'
_journal_name_full
;
Tschermaks Mineralogische und Petrographische Mitteilungen (-1978)
;
_journal_volume                    18
_journal_year                      1972
_journal_page_first                273
_journal_page_last                 286
_cell_length_a                     15.838(1)
_cell_length_b                     15.838(1)
_cell_length_c                     7.1032(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1543.1
_cell_formula_units_Z              1
_exptl_crystal_density_meas        3.05(1)
_symmetry_space_group_name_H-M     'R 3 m H'
_symmetry_Int_Tables_number        160
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Mn2+   2.000
  B3+    3.000
  K1+    1.000
  Ca2+   2.000
  Li1+   1.000
  Al3+   3.000
  Fe2+   2.000
  Si4+   4.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Na1   Na1+   3 a 0. 0. 0.2347(9) 0.56  0 d
  Mn1   Mn2+   3 a 0. 0. 0.2347(9) 0.15  0 d
  B1    B3+    3 a 0. 0. 0.2347(9) 0.0167  0 d
  K1    K1+    3 a 0. 0. 0.2347(9) 0.0033  0 d
  Ca1   Ca2+   3 a 0. 0. 0.2324(10) 0.14  0 d
  Mn2   Mn2+   9 b 0.1234(1) 0.0617(1) 0.6348(5) 0.0433  0 d
  Li1   Li1+   9 b 0.1234(1) 0.0617(1) 0.6348(5) 0.4155  0 d
  Al1   Al3+   9 b 0.1234(1) 0.0617(1) 0.6348(5) 0.5311  0 d
  Fe1   Fe2+   9 b 0.1234(1) 0.0617(1) 0.6348(5) 0.01  0 d
  Al2   Al3+  18 c 0.2964(1) 0.2598(1) 0.6105(3) 1.  0 d
  B2    B3+    9 b 0.1092(3) 0.2184(6) 0.4548(10) 1.  0 d
  Si1   Si4+  18 c 0.1917(1) 0.1896(1) 0. 0.9967  0 d
  B3    B3+   18 c 0.1917(1) 0.1896(1) 0. 0.0033  0 d
  F1    F1-    3 a 0. 0. 0.7794(18) 0.6033  0 d
  O1    O2-    3 a 0. 0. 0.7794(18) 0.3967  1 d
  O2    O2-    9 b 0.2676(2) 0.1338(1) 0.5069(7) 0.89  1 d
  O5    O2-    9 b 0.2676(2) 0.1338(1) 0.5069(7) 0.11  0 d
  O4    O2-    9 b 0.0614(2) 0.1228(4) 0.4868(7) 1.  0 d
  O6    O2-    9 b 0.0937(2) 0.1874(4) 0.0729(6) 1.  0 d
  O7    O2-    9 b 0.1858(2) 0.0929(1) 0.0937(6) 1.  0 d
  O8    O2-   18 c 0.1966(2) 0.1859(2) 0.7746(4) 1.  0 d
  O9    O2-   18 c 0.2863(2) 0.2859(2) 0.0783(4) 1.  0 d
  O10   O2-   18 c 0.2092(2) 0.2693(2) 0.4397(4) 1.  0 d
  H1    H1+    3 a -1. -1. -1. 2.873  0 dum
_refine_ls_R_factor_all            0.042
_publ_author_name                 ?
_chemical_name_common             ?
_chemical-formula_structural      ?
_chemical_formula_sum             ?
_chemical_formula_weight          ?
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
_cell_length_a                    ?
_cell_length_b                    ?
_cell_length_c                    ?
_cell_angle_alpha                 ?
_cell_angle_beta                  ?
_cell_angle_gamma                 ?
_cell_volume                      ?
_cell_formula_units_Z             ?
_cell_measurement_temperature     ?
_exptl_crystal_colour             ?
_exptl_crystal_density_diffrn     ?
_refine_ls_wR_factor_ref          ?
_refine_ls_R_factor_gt            ?
_diffrn_ambient_temperature       ?
_cell_measurement_reflns_used     ?
_exptl_absorpt_coefficient_mu     ?
Crystallographic information obtained from CIF file from
       Cambridge Structural Database.
       CSD Refcode: DEQZAA
or
Crystallographic information obtained from CIF file from
       Inorganic Crystal Structure Database.
       ICSD Collection Code:  9252