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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101034.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_1101034
loop_
_publ_author_name
'Pavese, A'
'Ferraris, G'
'Prencipe, M'
'Ibberson, R'
_publ_section_title
;
Cation site ordering in phengite 3T from the Dora-Maira massif (western
Alps): a variable-temperature neutron powder diffraction study
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1183
_journal_page_last               1190
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Al1.848 H2 K Mg0.58 O12 Si3.572'
_chemical_name_mineral           'Phengite 3T'
_chemical_name_systematic
;
Potassium magnesium aluminium silicon oxide hydroxide *
;
_space_group_IT_number           151
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.23169(2)
_cell_length_b                   5.23169(2)
_cell_length_c                   30.1227(2)
_cell_volume                     714.0
_refine_ls_R_factor_all          0.05
_cod_original_formula_sum        'H2 Al1.848 K Mg.58 O12 Si3.572'
_cod_database_code               1101034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,y,1/3-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+ 3 b 0.127(2) 0.254(3) 0.1667 1. 0 d
Al1 Al3+ 3 a 0.454(3) 0.227(2) 0. 0.95(6) 0 d
Mg1 Mg2+ 3 a 0.454(3) 0.227(2) 0. 0.05(6) 0 d
Al2 Al3+ 3 a 0.780(3) 0.890(2) 0. 0.47(6) 0 d
Mg2 Mg2+ 3 a 0.780(3) 0.890(2) 0. 0.53(5) 0 d
Si1 Si4+ 6 c 0.791(2) 0.583(2) 0.0922(2) 0.786 0 d
Al3 Al3+ 6 c 0.791(2) 0.583(2) 0.0922(2) 0.214 0 d
Si2 Si4+ 6 c 0.472(2) 0.923(2) 0.0868(3) 1. 0 d
O1 O2- 6 c 0.750(2) 0.565(2) 0.0342(2) 1. 0 d
O2 O2- 6 c 0.492(1) 0.929(2) 0.0378(2) 1. 0 d
O3 O2- 6 c 0.638(1) 0.763(1) 0.1115(1) 1. 0 d
O4 O2- 6 c -1. -1. -1. 1. 0 dum
O5 O2- 6 c 0.602(2) 0.240(2) 0.1129(2) 1. 0 d
O6 O2- 6 c 0.124(2) 0.199(2) 0.0351(1) 1. 1 d
H1 H1+ 6 c 0.147(3) 0.387(2) 0.0379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1100017
