#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017263.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_9017263
loop_
_publ_author_name
'Grey, I. E.'
'Kampf, A. R.'
'Smith, J. B.'
'Williams, T.'
'MacRae, C. M.'
_publ_section_title
;
 The calcioferrite group approved and kingsmountite redefined
 Note: sample K5, T = 100 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1007
_journal_page_last               1014
_journal_volume                  31
_journal_year                    2019
_chemical_compound_source
'Foote mine, Kings Mountain Mining District, North Carolina, USA'
_chemical_formula_sum            'Al4 Ca3.091 Fe0.568 Mg0.14 Mn1.178 O40 P6'
_chemical_name_mineral           Kingsmountite
_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                89.35
_cell_angle_beta                 91.21
_cell_angle_gamma                112.20
_cell_formula_units_Z            2
_cell_length_a                   20.067
_cell_length_b                   13.197
_cell_length_c                   6.255
_cell_volume                     1533.330
_database_code_amcsd             0020891
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.507
_cod_data_source_file            inputs/fixed/downloads/08/08632.cif
_cod_data_source_block           08632
_cod_original_formula_sum        'Mn1.178 Fe.568 Mg.14 Ca3.091 P6 Al4 O40'
_cod_database_code               9017263
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
Mn1 0.23916 -0.05838 0.75032 0.14000 0.02590 Mn 0
Fe1 0.23916 -0.05838 0.75032 0.56800 0.02590 Fe 0
Mg1 0.23916 -0.05838 0.75032 0.14000 0.02590 Mg 0
Mn2 0.26820 -0.94130 0.24770 0.12900 0.03000 Mn 0
Ca1 0.16332 -0.34474 0.74705 1.00000 0.02570 Ca 0
Ca2 0.33189 -0.67514 0.24784 1.00000 0.02810 Ca 0
Ca3 0.02709 -0.87735 0.75023 0.91400 0.02540 Ca 0
Mn3 0.04200 -0.81290 0.74140 0.08600 0.01900 Mn 0
Ca4 0.46790 -0.11650 0.25420 0.17700 0.01810 Ca 0
Mn4 0.44986 -0.18082 0.24110 0.82300 0.03200 Mn 0
P1 0.09833 -0.60209 0.74460 1.00000 0.02360 P 0
P2 0.18265 -0.77381 0.44840 1.00000 0.02500 P 0
P3 -0.07306 -0.76569 0.03740 1.00000 0.02500 P 0
P4 0.31135 -0.24064 0.53780 1.00000 0.02640 P 0
P5 0.60528 -0.58500 0.75450 1.00000 0.02530 P 0
P6 0.56311 -0.23405 0.94770 1.00000 0.02820 P 0
Al1 0.08336 -0.66000 0.24400 1.00200 0.02060 Al 0
Al2 0.50000 -0.50000 1.00000 1.00000 0.02400 Al 0
Al3 0.00000 -0.50000 0.00000 1.00000 0.02240 Al 0
Al4 0.24674 -0.50778 0.49453 1.00000 0.02330 Al 0
Al5 0.40957 -0.35298 0.74450 1.00000 0.02250 Al 0
O1 0.06540 -0.67520 0.55240 1.00000 0.02760 O 0
O2 0.09544 -0.67600 0.93810 1.00000 0.02730 O 0
O3 0.17717 -0.52510 0.70420 1.00000 0.02800 O 0
O4 0.05899 -0.52430 0.78980 1.00000 0.02690 O 0
O5 0.14650 -0.83270 0.65150 1.00000 0.03480 O 0
O6 0.22656 -0.83110 0.34000 1.00000 0.02920 O 0
O7 0.23831 -0.65780 0.50760 1.00000 0.02610 O 0
O8 0.12467 -0.76650 0.28920 1.00000 0.02790 O 0
O9 -0.14465 -0.81910 0.14790 1.00000 0.02930 O 0
O10 -0.06867 -0.82210 -0.17030 1.00000 0.03140 O 0
O11 -0.01174 -0.76470 0.19310 1.00000 0.02920 O 0
O12 -0.06791 -0.64710 -0.00750 1.00000 0.02520 O 0
O13 0.26580 -0.18440 0.63480 1.00000 0.03180 O 0
O14 0.34992 -0.18300 0.33630 1.00000 0.04020 O 0
O15 0.25673 -0.35710 0.48080 1.00000 0.02760 O 0
O16 0.36713 -0.24850 0.70460 1.00000 0.02900 O 0
O17 0.68322 -0.50780 0.71500 1.00000 0.02700 O 0
O18 0.56299 -0.51170 0.79460 1.00000 0.03100 O 0
O19 0.57307 -0.66200 0.56370 1.00000 0.02880 O 0
O20 0.60103 -0.66160 0.94660 1.00000 0.02780 O 0
O21 0.63624 -0.17290 0.85030 1.00000 0.03580 O 0
O22 0.55160 -0.17730 0.14640 1.00000 0.04510 O 0
O23 0.50272 -0.24500 0.78030 1.00000 0.02930 O 0
O24 0.56287 -0.34810 0.01110 1.00000 0.02930 O 0
O-h1 0.04870 -0.54470 0.21860 1.00000 0.02220 O 0
O-h2 0.44786 -0.46330 0.77950 1.00000 0.02390 O 0
O-h3 0.17697 -0.54800 0.27420 1.00000 0.02750 O 0
O-h4 0.31765 -0.46770 0.71220 1.00000 0.02690 O 0
Ow1 0.20630 0.06040 0.90570 1.00000 0.04630 O 0
Ow2 0.30300 -0.04220 0.04840 1.00000 0.05250 O 0
Ow3 0.33170 0.06410 0.59870 1.00000 0.04930 O 0
Ow4 0.18088 -0.04110 0.45400 1.00000 0.04200 O 0
Ow5 0.51180 -0.08960 0.49520 0.81000 0.05500 O 0
Ow5a 0.54300 -0.05130 0.58000 0.19000 0.01600 O 0
Ow6 0.43510 -0.08110 -0.03160 1.00000 0.07400 O 0
Ow7 0.08058 -0.34780 0.47410 1.00000 0.03020 O 0
Ow8 0.24392 -0.34800 0.02230 1.00000 0.03540 O 0
Ow9 0.25235 -0.66590 -0.03190 1.00000 0.04050 O 0
Ow10 0.41618 -0.66050 0.52930 1.00000 0.03650 O 0
Ow11 -0.04042 -0.94340 0.41740 1.00000 0.03320 O 0
Ow12 0.06999 -0.95140 0.07460 1.00000 0.03510 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:55:05+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 0020891
