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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000038.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_1000038
loop_
_publ_author_name
'Brigatti, M F'
'Davoli, P'
_publ_section_title
;
Crystal structure refinement of 1M plutonic biotites
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              305
_journal_page_last               313
_journal_volume                  75
_journal_year                    1990
_chemical_compound_source        'from Valle de Cervo, Vercelli, Italy'
_chemical_formula_analytical
;
(Na.021 K.908) (Al.015 Fe1.217 Mg1.386 Mn.015 Ti.25 Li.006) (Al1.258
Si2.742 O10.318) (O H)1.628 Cl0.053
;
_chemical_formula_structural     'K Fe Mg2 (Al Si3 O10) (O H)2'
_chemical_formula_sum            'Al Fe H2 K Mg2 O12 Si3'
_chemical_name_mineral           Biotite
_chemical_name_systematic
;
Potassium iron dimagnesium phyllo-alumotrisilicate dihydroxide
;
_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                 100.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.345(1)
_cell_length_b                   9.258(2)
_cell_length_c                   10.222(2)
_cell_volume                     497.8
_refine_ls_R_factor_all          0.021
_[local]_cod_chemical_formula_sum_orig 'H2 Al Fe K Mg2 O12 Si3'
_cod_database_code               1000038
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
O1 O2- 4 i 0.0267(6) 0. 0.1687(3) 1. 0 d
O2 O2- 8 j 0.3195(4) 0.2361(3) 0.1681(2) 1. 0 d
O3 O2- 8 j 0.1316(3) 0.1677(2) 0.3909(2) 1. 0 d
O4 O2- 4 i 0.1291(5) 0.5 0.3947(3) 1. 0 d
Mg1 Mg2+ 4 h 0. 0.3347(1) 0.5 1. 0 d
Fe1 Fe2+ 2 c 0. 0. 0.5 1. 0 d
K1 K1+ 2 b 0. 0.5 0. 1. 0 d
Al1 Al3+ 8 j 0.0748(1) 0.1669(1) 0.2257(1) 0.25 0 d
Si1 Si4+ 8 j 0.0748(1) 0.1669(1) 0.2257(1) 0.75 0 d
H1 H1+ 4 i 0.09 0.5 0.315 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Mg2+ 2.000
Fe2+ 2.000
K1+ 1.000
Al3+ 3.000
Si4+ 4.000
H1+ 1.000