#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000403
_chemical_name 'Hydroxylherderite'
loop_
_publ_author_name
'Lager G A'
'Gibbs G V'
_journal_name_full "American Mineralogist"
_journal_volume 59
_journal_year 1974
_journal_page_first 919
_journal_page_last 925
_publ_section_title
;
 A refinement of the crystal structure of herderite, CaBePO4OH
;
_chemical_formula_sum 'Ca P Be O5 H'
_cell_length_a 9.789
_cell_length_b 7.661
_cell_length_c 4.804
_cell_angle_alpha 90
_cell_angle_beta 90.02
_cell_angle_gamma 90
_cell_volume 360.269
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_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
Ca   0.33090   0.11160   0.99740
P   0.08150   0.27100   0.47080
Be   0.33980   0.41410   0.53700
O1   0.03960   0.39880   0.24660
O2   0.45850   0.28350   0.65210
O3   0.19350   0.34450   0.66690
O4   0.14280   0.10590   0.33050
O-H   0.33320   0.41230   0.20390