#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/17/9001746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001746
loop_
_publ_author_name
'Comodi, P.'
'Zanazzi, P. F.'
_publ_section_title
;
 Effects of temperature and pressure on the structure of lawsonite
 P = 28.7 kbar, T = 23 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              833
_journal_page_last               841
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Al2 Ca O10 Si2'
_chemical_name_mineral           Lawsonite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2c'
_symmetry_space_group_name_H-M   'C c m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.717
_cell_length_b                   5.805
_cell_length_c                   13.036
_cell_formula_units_Z            4
_cell_volume                     659.650
_database_code_amcsd             0001802
_diffrn_ambient_pressure         2.87e+06
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    3.124
_cod_original_formula_sum        'Ca Al2 Si2 O10'
_cod_database_code               9001746
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,1/2-z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.33220 0.00000 0.25000 0.01220
Al 0.25000 0.25000 0.00000 0.00730
Si 0.97970 0.00000 0.13340 0.00840
O1 0.05100 0.00000 0.25000 0.00540
O2 0.37760 0.27300 0.11790 0.01100
O3 0.13700 0.00000 0.06440 0.01200
O4 0.63580 0.00000 0.04750 0.01200
O5 0.61000 0.00000 0.25000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001802
