# 2021-11-08 19:23:28 EET
data_01788
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 = 295 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1277
_journal_page_last               1285
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Ca Al2 Si2 O10 H4'
_chemical_name_mineral           Lawsonite
_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                   5.847
_cell_length_b                   8.790
_cell_length_c                   13.128
_cell_volume                     674.715
_database_code_amcsd             0001766
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    3.093
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 0.00000 0.33321 0.25000 0.00879
Al 0.25000 0.25000 0.00000 0.00432
Si 0.00000 0.98043 0.13300 0.00441
O1 0.00000 0.04960 0.25000 0.00811
O2 0.27263 0.37884 0.11693 0.00738
O3 0.00000 0.13758 0.06497 0.00595
O4 0.00000 0.63922 0.04793 0.00817
O5 0.00000 0.60930 0.25000 0.01976
Hw 0.00000 0.66000 0.19900 0.04939
Hh 0.00000 0.55900 0.05400 0.08992
