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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001028
loop_
_publ_author_name
'Nakai, I.'
'Okada, H.'
'Masutomi, K.'
'Koyama, E.'
'Nagashima, K.'
_publ_section_title
;
 Henmilite, Ca2Cu(OH)4[B(OH)4]2, a new mineral from Fuka, Okayama Prefecture,
 Japan. II. Crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1236
_journal_page_last               1239
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'B2 Ca2 Cu H12 O12'
_chemical_name_mineral           Henmilite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.611
_cell_angle_beta                 91.473
_cell_angle_gamma                83.686
_cell_length_a                   5.7617
_cell_length_b                   7.9774
_cell_length_c                   5.6488
_cell_formula_units_Z            1
_cell_volume                     243.076
_database_code_amcsd             0001050
_exptl_crystal_density_diffrn    2.524
_cod_original_formula_sum        'Ca2 Cu B2 O12 H12'
_cod_database_code               9001028
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.50791 0.24095 0.22595 ?
Cu 0.00000 0.00000 0.00000 ?
B 0.27900 0.40680 0.74800 ?
O1 0.30610 -0.01920 0.14550 ?
O2 0.84040 0.06840 0.32390 ?
O3 0.24670 0.29070 0.89720 ?
O4 0.15230 0.35380 0.51060 ?
O5 0.78790 0.40550 0.09780 ?
O6 0.52610 0.39830 0.67420 ?
H1 0.70500 0.04000 0.73500 0.00633
H2 0.92300 0.06500 0.42700 0.02533
H3 0.22600 0.19400 0.82800 0.04306
H4 0.04300 0.41800 0.52600 0.02533
H5 0.90400 0.38500 0.05800 0.02533
H6 0.61900 0.38700 0.76800 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001050
