data_global
_chemical_name_mineral 'Lawsonite'
loop_
_publ_author_name
'Comodi P'
'Zanazzi P F'
_journal_name_full 'American Mineralogist'
_journal_volume 81 
_journal_year 1996
_journal_page_first 833
_journal_page_last 841
_publ_section_title
;
 Effects of temperature and pressure on the structure of lawsonite
 P = 0.001 kbar, T = 23 C
;
_database_code_amcsd 0001800
_chemical_formula_sum 'Ca Al2 Si2 O10 H4'
_cell_length_a 8.797
_cell_length_b 5.852
_cell_length_c 13.126
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 675.727
_exptl_crystal_density_diffrn      3.089
_symmetry_space_group_name_H-M 'C c m 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   0.33310   0.00000   0.25000 ?
Al   0.25000   0.25000   0.00000 ?
Si   0.98050   0.00000   0.13300 ?
O1   0.04960   0.00000   0.25000 ?
O2   0.37880   0.27270   0.11700 ?
O3   0.13750   0.00000   0.06510 ?
O4   0.63940   0.00000   0.04780 ?
O5   0.60920   0.00000   0.25000 ?
HW   0.66800   0.00000   0.30100   0.09000
H   0.55600   0.00000   0.05800   0.11000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01240 0.00980 0.00840 0.00000 0.00000 0.00000
Al 0.00600 0.00590 0.00580 0.00020 -0.00030 -0.00040
Si 0.00530 0.00620 0.00510 0.00000 0.00000 0.00000
O1 0.00860 0.01460 0.00510 0.00000 0.00000 0.00000
O2 0.00950 0.00850 0.00860 0.00140 -0.00190 -0.00210
O3 0.00720 0.00820 0.00660 0.00000 0.00110 0.00000
O4 0.00790 0.00900 0.01200 0.00000 0.00250 0.00000
O5 0.01450 0.03900 0.01120 0.00000 0.00000 0.00000