# 2021-11-08 19:23:10 EET
data_01790
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            '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                   5.857
_cell_length_b                   8.810
_cell_length_c                   13.150
_cell_volume                     678.542
_database_code_amcsd             0001768
_diffrn_ambient_temperature      500
_exptl_crystal_density_diffrn    3.076
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 0.33317 0.25000 0.01489
Al 0.25000 0.25000 0.00000 0.00719
Si 0.00000 0.98025 0.13294 0.00665
O1 0.00000 0.04850 0.25000 0.01254
O2 0.27290 0.37930 0.11678 0.01089
O3 0.00000 0.13750 0.06561 0.00935
O4 0.00000 0.63971 0.04781 0.01140
O5 0.00000 0.61030 0.25000 0.03128
Hw 0.00000 0.65900 0.19800 0.04559
Hh 0.00000 0.56500 0.04500 0.09752
