#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/18/1001818.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_1001818
loop_
_publ_author_name
'Robert, J L'
'Gasperin, M'
_publ_section_title
;
Crystal Structure Refinement of Hendricksite, a Zn- and Mn-rich
Trioctahedral Potassium Mica: a Contribution to the Crystal Chemistry
of Zinc-Bearing Minerals
;
_journal_coden_ASTM              TTMMDZ
_journal_name_full
;
TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-)
;
_journal_page_first              1
_journal_page_last               14
_journal_paper_doi               10.1007/BF01082453
_journal_volume                  34
_journal_year                    1985
_chemical_compound_source        'from Franklin Furnace, New Jersey, USA'
_chemical_formula_structural
;(K.89 Na.10 Ba.04) (Mg1.57 Zn.54 Mn.40 Fe.25 Al.07 Ti.07 Cr.01) (Si2.92
 Al1.08) O10 (O H)2
;
_chemical_formula_sum
;Al1.15 Ba0.04 Cr0.01 Fe0.25 H2 K0.89 Mg1.57 Mn0.4 Na0.1 O12 Si2.92 Ti0.07
 Zn0.54
;
_chemical_name_mineral           'Hendricksite 1M'
_chemical_name_systematic
;
Potassium sodium barium magnesium zinc manganese iron aluminium
titanium chromium silicon oxide hydroxide *
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.340(2)
_cell_length_b                   9.524(2)
_cell_length_c                   10.235(3)
_cell_volume                     512.5
_exptl_crystal_density_meas      3.4
_refine_ls_R_factor_all          0.072
_cod_original_formula_sum
;
H2 Al1.15 Ba.04 Cr.01 Fe.25 K.89 Mg1.57 Mn.4 Na.1 O12 Si2.92 Ti.07 Zn.54
;
_cod_database_code               1001818
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
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
K1 K1+ 2 a 0. 0. 0. 0.89 0 d
Na1 Na1+ 2 a 0. 0. 0. 0.1 0 d
Ba1 Ba2+ 2 ? -1. -1. -1. 0.04 0 dum
Mg1 Mg2+ 2 d 0. 0.5 0.5 0.524 0 d
Zn1 Zn2+ 2 d 0. 0.5 0.5 0.18 0 d
Mn1 Mn2+ 2 d 0. 0.5 0.5 0.1334 0 d
Fe1 Fe2+ 2 d 0. 0.5 0.5 0.084 0 d
Ti1 Ti4+ 2 d 0. 0.5 0.5 0.024 0 d
Al1 Al3+ 2 d 0. 0.5 0.5 0.0192 0 d
Cr1 Cr3+ 2 d 0. 0.5 0.5 0.002 0 d
Mg2 Mg2+ 4 h 0. 0.8317(2) 0.5 0.524 0 d
Zn2 Zn2+ 4 h 0. 0.8317(2) 0.5 0.18 0 d
Mn2 Mn2+ 4 h 0. 0.8317(2) 0.5 0.1334 0 d
Fe2 Fe2+ 4 h 0. 0.8317(2) 0.5 0.084 0 d
Ti2 Ti4+ 4 h 0. 0.8317(2) 0.5 0.024 0 d
Al2 Al3+ 4 h 0. 0.8317(2) 0.5 0.0192 0 d
Cr2 Cr3+ 4 h 0. 0.8317(2) 0.5 0.002 0 d
Si1 Si4+ 8 j 0.5750(4) 0.1668(2) 0.2252(2) 0.73 0 d
Al3 Al3+ 8 j 0.5750(4) 0.1668(2) 0.2252(2) 0.27 0 d
O1 O2- 8 j 0.8242(10) 0.2331(7) 0.1674(6) 1. 0 d
O2 O2- 4 i 0.5211(17) 0. 0.1671(9) 1. 0 d
O3 O2- 8 j 0.6313(9) 0.1663(6) 0.3898(5) 1. 0 d
O4 O2- 4 i 0.1297(13) 0. 0.3949(8) 1. 1 d
H1 H1+ 4 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Na1+ 1.000
Ba2+ 2.000
Mg2+ 2.000
Zn2+ 2.000
Mn2+ 2.000
Fe2+ 2.000
Ti4+ 4.000
Al3+ 3.000
Cr3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
