data_global
_chemical_name_mineral 'Lawsonite'
loop_
_publ_author_name
'Libowitzky E'
'Armbruster T'
_journal_name_full 'American Mineralogist'
_journal_volume 80 
_journal_year 1995
_journal_page_first 1277
_journal_page_last 1285
_publ_section_title
;
 Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
 Sample: T = 410 K
;
_database_code_amcsd 0001767
_chemical_formula_sum 'Ca Al2 Si2 O10 H4'
_cell_length_a 5.851
_cell_length_b 8.799
_cell_length_c 13.136
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 676.280
_exptl_crystal_density_diffrn      3.086
_symmetry_space_group_name_H-M 'C m c m'
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   0.33330   0.25000   0.01097
Al   0.25000   0.25000   0.00000   0.00534
Si   0.00000   0.98045   0.13297   0.00517
O1   0.00000   0.04920   0.25000   0.00963
O2   0.27274   0.37907   0.11683   0.00866
O3   0.00000   0.13763   0.06521   0.00711
O4   0.00000   0.63952   0.04797   0.00923
O5   0.00000   0.60970   0.25000   0.02419
Hw   0.00000   0.66100   0.19900   0.05193
Hh   0.00000   0.56300   0.05600   0.08359