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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/1/00/87/1008755.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_1008755
loop_
_publ_author_name
'de Rango, C'
'Tsoucaris, G'
'Zelwer, C'
'Devaux, J'
_publ_section_title
;
Comparaison de deux affinements de la structure de la cyanite
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              419
_journal_page_last               424
_journal_volume                  89
_journal_year                    1966
_chemical_formula_structural     'Al2 Si O5'
_chemical_formula_sum            'Al2 O5 Si'
_chemical_name_mineral           Kyanite
_chemical_name_systematic        'Dialuminium silicate oxide'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.88(12)
_cell_angle_beta                 101.23(12)
_cell_angle_gamma                106.10(12)
_cell_formula_units_Z            4
_cell_length_a                   7.11(1)
_cell_length_b                   7.83(1)
_cell_length_c                   5.58(1)
_cell_volume                     292.3
_exptl_crystal_density_meas      3.67
_refine_ls_R_factor_all          0.015
_cod_database_code               1008755
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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- 2 i 0.3904(4) 0.3538(4) 0.3721(5) 1. 0 d
O2 O2- 2 i 0.3767(4) -0.1860(4) 0.3192(5) 1. 0 d
O3 O2- 2 i 0.2259(4) 0.0464(4) -0.4559(5) 1. 0 d
O4 O2- 2 i 0.2169(5) -0.4343(4) -0.4347(5) 1. 0 d
O5 O2- 2 i 0.3899(5) 0.3465(4) -0.1673(5) 1. 0 d
O6 O2- 2 i 0.3780(4) -0.1312(4) -0.1392(5) 1. 0 d
O7 O2- 2 i 0.2169(5) 0.0542(5) 0.0700(6) 1. 0 d
O8 O2- 2 i 0.2081(5) -0.4472(4) 0.0351(5) 1. 0 d
O9 O2- 2 i -0.0005(4) 0.2255(4) 0.2562(5) 1. 0 d
O10 O2- 2 i -0.0018(4) 0.2682(4) -0.2562(5) 1. 0 d
Si1 Si4+ 2 i 0.2035(2) 0.4347(2) -0.2069(2) 1. 0 d
Si2 Si4+ 2 i 0.2090(2) 0.1687(2) 0.3108(2) 1. 0 d
Al1 Al3+ 2 i 0.1739(2) -0.2041(2) 0.0424(2) 1. 0 d
Al2 Al3+ 2 i 0.2026(2) -0.1989(2) -0.4498(2) 1. 0 d
Al3 Al3+ 2 i 0.4000(2) 0.1134(2) -0.1410(2) 1. 0 d
Al4 Al3+ 2 i 0.3880(2) -0.4171(2) 0.3348(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Si4+ 4.000
Al3+ 3.000