#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/03/9000384.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_9000384
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Roweite, Ca2Mn2(OH)4[B4O7(OH)2]: Its atomic arrangement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              60
_journal_page_last               65
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'B4 Ca2 H6 Mn2 O13'
_chemical_name_mineral           Roweite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.057
_cell_length_b                   13.357
_cell_length_c                   8.289
_cell_volume                     1002.756
_database_code_amcsd             0000393
_exptl_crystal_density_diffrn    2.963
_cod_original_formula_sum        'Ca2 Mn2 B4 (O13 H6)'
_cod_database_code               9000384
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.23330 0.13170 0.24450 0.01102 Ca 0
Mn1 0.00000 0.00000 0.00000 0.01305 Mn 0
Mn2 0.50000 0.00000 0.00000 0.01646 Mn 0
Mn3 0.48030 0.24680 0.00000 0.01317 Mn 0
B1 0.20970 0.30030 0.50000 0.01444 B 0
B2 0.23310 0.47530 0.50000 0.00722 B 0
B3 0.37170 0.37930 0.29290 0.00937 B 0
O-H1 0.11430 0.20910 0.50000 0.01760 O 1
O-H2 0.16110 0.57190 0.50000 0.01102 O 1
O3 0.12870 0.39110 0.50000 0.00861 O 0
O4 0.30920 0.29240 0.35500 0.01684 O 0
O5 0.32870 0.46950 0.35330 0.01469 O 0
O6 0.47240 0.37400 0.16950 0.01102 O 0
O-H7 0.23830 0.02150 0.00000 0.01343 O 1
O-H8 0.22900 0.23730 0.00000 0.01583 O 1
O-H9 0.48620 0.12290 0.16420 0.01444 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:13+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000393
