data_global
_chemical_name_mineral 'Scawtite'
loop_
_publ_author_name
'Pluth J J'
'Smith J V'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 1097
_journal_page_last 1097
_publ_section_title
;
 The crystal structure of scawtite
 Note sample is from Crestmore, California, USA
;
_database_code_amcsd 391
_chemical_formula_sum 'Ca7 Si6 C O23 H4'
_cell_length_a 10.118
_cell_length_b 15.187
_cell_length_c 6.626
_cell_angle_alpha 90.0
_cell_angle_beta 100.67
_cell_angle_gamma 90.0
_cell_volume 1000.561
_exptl_crystal_density_diffrn  2.765
_symmetry_space_group_name_H-M 'I 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.2121  0.1402  0.1997  1.0  0.01267
Ca2   0.5  0.2495  0.0  1.0  0.00836
Ca3   0.5  0.5  0.0  1.0  0.0176
Si1   0.7729  0.3959  0.2057  1.0  0.0057
Si2   0.0  0.3232  0.0  1.0  0.00583
C   0.0  0.0  0.0  1.0  0.01849
O1   0.9025  0.3932  0.0893  1.0  0.01431
O2   0.088  0.2686  0.1838  1.0  0.01127
O3   0.6444  0.3756  0.0322  1.0  0.01064
O4   0.6975  0.162  0.0911  1.0  0.00937
O5   0.7413  0.0  0.2277  1.0  0.01051
Wat6   0.344  0.0  0.2015  1.0  0.02102
O7   0.0114  0.0736  0.0961  0.5  0.05117
O8   0.0648  0.0  0.1783  0.5  0.01862