#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011191.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_1011191
loop_
_publ_author_name
'Warren, B E'
'Biscoe, J'
_publ_section_title
;
The crystal structure of monoclinic pyroxenes
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              391
_journal_page_last               401
_journal_volume                  80
_journal_year                    1931
_chemical_formula_structural     'Li Al (Si2 O6)'
_chemical_formula_sum            'Al Li O6 Si2'
_chemical_name_mineral           Spodumene
_chemical_name_systematic        'Lithium aluminium catena-disilicate *'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 69.67
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5
_cell_length_b                   8.3
_cell_length_c                   5.24
_cell_volume                     387.4
_exptl_crystal_density_meas      3.12
_cod_database_code               1011191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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
Li1 Li1+ 4 e 0. -0.31 0.25 1. 0 d
Al1 Al3+ 4 e 0. 0.09 0.25 1. 0 d
Si1 Si4+ 8 f 0.21 0.41 0.25 1. 0 d
O1 O2- 8 f 0.39 0.41 0.14 1. 0 d
O2 O2- 8 f 0.13 0.25 0.32 1. 0 d
O3 O2- 8 f 0.14 0.49 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000