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 = 500 K
;
_database_code_amcsd 0001768
_chemical_formula_sum 'Ca Al2 Si2 O10 H4'
_cell_length_a 5.857
_cell_length_b 8.810
_cell_length_c 13.150
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 678.542
_exptl_crystal_density_diffrn      3.076
_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   0.33317   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