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: Combined refinement
;
_database_code_amcsd 0003545
_chemical_formula_sum 'Ca Si.75 B1.25 O5 H1.25'
_cell_length_a 4.80042
_cell_length_b 7.57864
_cell_length_c 9.5426
_cell_angle_alpha 90
_cell_angle_beta 90.435
_cell_angle_gamma 90
_cell_volume 347.156
_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   0.99295   0.10749   0.33320   1.00000   0.01290
SiT1   0.47540   0.26337   0.08782   0.75000   0.01140
BT1   0.47540   0.26337   0.08782   0.25000   0.01140
BT2   0.56230   0.41009   0.33929   1.00000   0.01400
O1   0.25660   0.40320   0.03594   1.00000   0.01100
O2   0.66850   0.30320   0.45842   1.00000   0.00900
O3   0.68540   0.32770   0.21010   1.00000   0.00800
O4   0.31460   0.09090   0.14570   1.00000   0.01200
O5   0.25570   0.40650   0.33656   1.00000   0.01600
H1   0.18770   0.46140   0.42900   1.00000   0.03100
H2   0.42650   0.47720   0.03870   0.25000   0.03100