#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/17/9001712.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_9001712
loop_
_publ_author_name
'Libowitzky, E.'
'Armbruster, T.'
_publ_section_title
;Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
 Sample: T = 500 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1277
_journal_page_last               1285
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Al2 Ca H4 O10 Si2'
_chemical_name_mineral           Lawsonite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.857
_cell_length_b                   8.810
_cell_length_c                   13.150
_cell_formula_units_Z            4
_cell_volume                     678.542
_diffrn_ambient_temperature      500
_exptl_crystal_density_diffrn    3.076
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_formula_sum        'Ca Al2 Si2 O10 H4'
_cod_database_code               9001712
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca Ca 0.00000 0.33317 0.25000 0.01489
Al Al 0.25000 0.25000 0.00000 0.00719
Si Si 0.00000 0.98025 0.13294 0.00665
O1 O 0.00000 0.04850 0.25000 0.01254
O2 O 0.27290 0.37930 0.11678 0.01089
O3 O 0.00000 0.13750 0.06561 0.00935
O4 O 0.00000 0.63971 0.04781 0.01140
O5 O 0.00000 0.61030 0.25000 0.03128
Hw H 0.00000 0.65900 0.19800 0.04559
Hh H 0.00000 0.56500 0.04500 0.09752
_database_code_amcsd 0001768
