#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017251.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_9017251
loop_
_publ_author_name
'Mills, S. J.'
'Grey, I. E.'
'Kampf, A. R.'
'Birch, W. D.'
'Macrae, C. M.'
'Smith, J. B.'
'Keck, E.'
_publ_section_title
;
 Kayrobertsonite, MnAl2(PO4)2(OH)2*6H2O, a new phosphate mineral related to nordgauite
 Note: T = 100 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              649
_journal_page_last               654
_journal_volume                  28
_journal_year                    2016
_chemical_compound_source
'Foote Lithium Company mine, Kings Mountain district, North Carolina, USA'
_chemical_formula_sum            'Al2 Ca0.03 H14 Mn0.97 O16 P2'
_chemical_name_mineral           Kayrobertsonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.79
_cell_angle_beta                 99.70
_cell_angle_gamma                98.02
_cell_formula_units_Z            2
_cell_length_a                   10.049
_cell_length_b                   10.205
_cell_length_c                   6.083
_cell_volume                     607.921
_database_code_amcsd             0020871
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.406
_cod_data_source_file            inputs/fixed/downloads/08/08620.cif
_cod_data_source_block           08620
_cod_original_formula_sum        '(Mn.97 Ca.03) Al2 P2 O16 H14'
_cod_database_code               9017251
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.58986 0.42095 0.35167 0.97000 0.01400 Mn 0
Ca 0.58986 0.42095 0.35167 0.03000 0.01400 Ca 0
Al1 0.00000 0.50000 0.00000 1.00000 0.01120 Al 0
Al2 0.00000 0.00000 0.50000 1.00000 0.01480 Al 0
Al3 0.80300 0.71886 0.18610 1.00000 0.01170 Al 0
P1 0.89520 0.73003 0.70870 1.00000 0.01190 P 0
P2 0.66781 0.44768 0.92400 1.00000 0.01260 P 0
O1 0.80240 0.69140 0.48460 1.00000 0.01410 O 0
O2 0.80370 0.74580 0.88150 1.00000 0.01440 O 0
O3 0.99000 0.86150 0.69820 1.00000 0.01530 O 0
O4 0.98800 0.62410 0.77210 1.00000 0.01430 O 0
O5 0.81150 0.42340 0.89440 1.00000 0.01410 O 0
O6 0.59310 0.32680 0.02060 1.00000 0.01570 O 0
O7 0.58760 0.47840 0.69700 1.00000 0.01530 O 0
O8 0.67630 0.56080 0.10760 1.00000 0.01360 O 0
O-H1 0.90880 0.88700 0.25600 1.00000 0.01380 O 1
O-H2 0.95010 0.61970 0.20100 1.00000 0.01330 O 1
Wat1 0.82600 0.03550 0.55980 1.00000 0.02110 O 2
Wat2 0.63660 0.79860 0.17740 1.00000 0.01620 O 2
Wat3 0.44910 0.23380 0.37930 1.00000 0.02010 O 2
Wat4 0.77940 0.34860 0.45040 1.00000 0.02230 O 2
Wat5 0.80030 0.14610 0.95190 1.00000 0.02260 O 2
Wat6 0.61920 0.05910 0.22460 1.00000 0.02530 O 2
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
;
2023-05-10T18:58:00+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 0020871
