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 (RT) for sample #92735
;
_database_code_amcsd 0003543
_chemical_formula_sum 'Ca Si.75 B1.25 O5 H1.25'
_cell_length_a 4.7967
_cell_length_b 7.5711
_cell_length_c 9.5321
_cell_angle_alpha 90
_cell_angle_beta 90.427
_cell_angle_gamma 90
_cell_volume 346.161
_exptl_crystal_density_diffrn      2.992
_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   0.99360   0.10820   0.33150   1.00000   0.00540
SiT1   0.47610   0.25780   0.08960   0.75000   0.01400
BT1   0.47610   0.25780   0.08960   0.25000   0.01400
BT2   0.56840   0.40630   0.34230   1.00000   0.01200
O1   0.26160   0.40130   0.03750   1.00000   0.01500
O2   0.66810   0.29990   0.46110   1.00000   0.00900
O3   0.67750   0.33200   0.21030   1.00000   0.01100
O4   0.31660   0.08680   0.14450   1.00000   0.00800
O5   0.25950   0.40870   0.33920   1.00000   0.01200
H1   0.19950   0.46680   0.43280   1.00000   0.04400
H2   0.39940   0.46630  -0.00660   0.25000   0.04400