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 neutron data (LT) for sample #92735
;
_database_code_amcsd 0003544
_chemical_formula_sum 'Ca Si.75 B1.25 O5 H1.25'
_cell_length_a 4.7892
_cell_length_b 7.5644
_cell_length_c 9.5362
_cell_angle_alpha 90
_cell_angle_beta 90.476
_cell_angle_gamma 90
_cell_volume 345.460
_exptl_crystal_density_diffrn      2.998
_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   0.99580   0.11030   0.33260   1.00000   0.01200
SiT1   0.47680   0.25340   0.08570   0.75000   0.00800
BT1   0.47680   0.25340   0.08570   0.25000   0.00800
BT2   0.56910   0.40740   0.34260   1.00000   0.01000
O1   0.26140   0.40360   0.04120   1.00000   0.01400
O2   0.67590   0.30320   0.46320   1.00000   0.01400
O3   0.67620   0.32590   0.21260   1.00000   0.01500
O4   0.31460   0.08720   0.14390   1.00000   0.00900
O5   0.25810   0.40810   0.33970   1.00000   0.00800
H1   0.19430   0.45950   0.43010   1.00000   0.02600
H2   0.41420   0.48260   0.00470   0.25000   0.02600