data_global
_chemical_name_mineral 'Bakerite'
loop_
_publ_author_name
'Perchiazzi N'
'Gualtieri A F'
'Merlino S'
'Kampf A R'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 767
_journal_page_last 776
_publ_section_title
;
 The atomic structure of bakerite and its relationship to datolite
 Sample: Refinement of the synchrotron data for sample #92735
;
_database_code_amcsd 0003542
_chemical_formula_sum 'Ca Si.75 B1.25 O5 H1.25'
_cell_length_a 4.8005
_cell_length_b 7.5788
_cell_length_c 9.5432
_cell_angle_alpha 90
_cell_angle_beta 90.437
_cell_angle_gamma 90
_cell_volume 347.191
_exptl_crystal_density_diffrn      2.983
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-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
Ca   0.99180   0.10663   0.33305   1.00000   0.01300
SiT1   0.47930   0.26300   0.08810   0.75000   0.01300
BT1   0.47930   0.26300   0.08810   0.25000   0.01300
BT2   0.55930   0.40860   0.33950   1.00000   0.02100
O1   0.25920   0.40130   0.03460   0.75000   0.01100
O-H1   0.25920   0.40130   0.03460   0.25000   0.01100
O2   0.67330   0.30500   0.45980   1.00000   0.01100
O3   0.68540   0.32670   0.21080   1.00000   0.01000
O4   0.31350   0.09010   0.14540   1.00000   0.01900
O-H5   0.25400   0.40660   0.34020   1.00000   0.01100