data_global
_chemical_name_mineral 'Teruggite'
loop_
_publ_author_name
'Dal Negro A'
'Kumbasar I'
'Ungaretti L'
_journal_name_full 'American Mineralogist'
_journal_volume 58 
_journal_year 1973
_journal_page_first 1034
_journal_page_last 1043
_publ_section_title
;
 The crystal structure of teruggite
;
_database_code_amcsd 0000390
_chemical_formula_sum 'Mg As2 Ca4 B12 O48 H40'
_cell_length_a 15.675
_cell_length_b 19.920
_cell_length_c 6.255
_cell_angle_alpha 90
_cell_angle_beta 99.33
_cell_angle_gamma 90
_cell_volume 1927.261
_exptl_crystal_density_diffrn      2.193
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg   0.00000   0.00000   0.00000   0.01976
As   0.74892   0.04890   0.49105   0.01140
Ca1   0.73006   0.21207   0.21647   0.01444
Ca2   0.94886   0.45050   0.71508   0.01089
B1   0.29560   0.11610   0.01640   0.01343
B2   0.45020   0.27780   0.43840   0.01469
B3   0.44420   0.07980   0.17570   0.01089
B4   0.36410   0.17290   0.35410   0.01001
B5   0.53420   0.17220   0.42240   0.00975
B6   0.60670   0.09810   0.17740   0.01178
O1   0.29380   0.16310   0.17420   0.01646
O2   0.36990   0.08100  -0.00140   0.01153
O3   0.37200   0.24580   0.38590   0.01621
O4   0.44750   0.14740   0.29050   0.01013
O5   0.52200   0.06970   0.08490   0.01203
O6   0.52580   0.24500   0.45250   0.01343
O7   0.60070   0.15900   0.30140   0.01368
O8   0.64970   0.04120   0.32390   0.01507
O9   0.72960   0.02960   0.73760   0.01773
O10   0.81600  -0.00620   0.40110   0.02077
O11   0.78620   0.12760   0.47550   0.02216
O-H12   0.22170   0.10680  -0.12860   0.02115
O-H13   0.35080   0.13710   0.54720   0.01684
O-H14   0.43230   0.02540   0.32710   0.01254
O-H15   0.45070   0.34630   0.47720   0.02140
O-H16   0.53960   0.13650   0.62990   0.01697
O-H17   0.65990   0.11640   0.01770   0.01469
Wat18   0.80200   0.19990  -0.09820   0.04205
Wat19   0.69950   0.27760   0.52240   0.04217
Wat20   0.62950   0.27560  -0.02160   0.04863
Wat21   0.54770   0.45510   0.29340   0.03572
Wat22   0.53070   0.41160  -0.15060   0.04243
Wat23   0.37900   0.46530   0.03280   0.02761
Wat24   0.45730   0.23320  -0.09260   0.02951