#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010147.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_9010147
loop_
_publ_author_name
'Grew, E. S.'
'Barbier, J.'
'Britten, J.'
'Halenius, U.'
'Shearer, C. K.'
_publ_section_title
;
 The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite-
 sapphirine-surinamite group mineral
;
_journal_name_full               'American Mineralogist'
_journal_page_first              80
_journal_page_last               90
_journal_paper_doi               10.2138/am.2007.2250
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum
'Al1.71 As0.27 Be3.33 Ca3.78 Fe0.96 Mg7.87 Mn1.35 O40 Sb3 Si5.73'
_chemical_name_mineral           Welshite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                105.953
_cell_angle_beta                 96.294
_cell_angle_gamma                124.948
_cell_length_a                   10.394
_cell_length_b                   10.777
_cell_length_c                   8.896
_cell_formula_units_Z            1
_cell_volume                     738.874
_database_code_amcsd             0004268
_exptl_crystal_density_diffrn    3.895
_cod_original_formula_sum
'Ca3.78 Mg7.87 Sb3 Mn1.35 Si5.73 Be3.33 Al1.71 Fe.96 As.27 O40'
_cod_database_code               9010147
loop_
_space_group_symop_operation_xyz
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
CaM8A -0.18235 -0.60723 -0.40103 1.00000 0.01295
MgM7A -0.98340 -0.73430 -0.26640 1.00000 0.00900
SbM7 0.00111 0.73408 0.26722 1.00000 0.00660
MgM1 0.00014 0.00010 0.50002 0.87000 0.00770
MnM1 0.00014 0.00010 0.50002 0.13000 0.00770
MgM2 0.01798 0.50023 0.99824 0.92000 0.00730
MnM2 0.01798 0.50023 0.99824 0.08000 0.00730
MgM3 0.32390 0.84820 0.17610 0.95000 0.00780
MnM3 0.32390 0.84820 0.17610 0.05000 0.00780
MgM4 0.77950 0.82360 0.15110 0.94000 0.00820
MnM4 0.77950 0.82360 0.15110 0.06000 0.00820
MgM5 0.10217 0.93896 0.05910 0.66000 0.00800
MnM5 0.10217 0.93896 0.05910 0.34000 0.00800
MgM6 0.60094 0.93429 0.06176 0.64000 0.00850
MnM6 0.60094 0.93429 0.06176 0.36000 0.00850
CaM8 0.21764 0.61485 0.39909 0.89000 0.01173
MnM8 0.21764 0.61485 0.39909 0.11000 0.01173
CaM9 0.65965 0.60580 0.38813 0.97000 0.01094
MnM9 0.65965 0.60580 0.38813 0.03000 0.01094
SbM3A -0.30241 -0.85907 -0.16766 1.00000 0.00697
SbM4A -0.77663 -0.83350 -0.14338 1.00000 0.00631
MgM5A -0.08760 -0.94310 -0.04950 0.91000 0.00730
MnM5A -0.08760 -0.94310 -0.04950 0.09000 0.00730
MgM6A -0.59630 -0.95760 -0.05150 0.98000 0.00780
MnM6A -0.59630 -0.95760 -0.05150 0.02000 0.00780
CaM9A -0.65242 -0.59444 -0.39025 0.92000 0.01082
MnM9A -0.65242 -0.59444 -0.39025 0.08000 0.01082
SiT1 0.48339 0.23642 0.33405 1.00000 0.00690
BeT4 0.28280 0.33760 0.22930 1.00000 0.00960
AlT6A -0.35486 -0.56862 -0.05331 0.56000 0.00665
FeT6A -0.35486 -0.56862 -0.05331 0.44000 0.00665
SiT2 0.99016 0.23313 0.34155 0.99000 0.00690
AsT2 0.99016 0.23313 0.34155 0.01000 0.00690
BeT3 0.79500 0.34040 0.23650 0.52000 0.00690
AlT3 0.79500 0.34040 0.23650 0.48000 0.00690
FeT5 0.36557 0.05528 0.56726 0.52000 0.00721
AlT5 0.36557 0.05528 0.56726 0.48000 0.00721
SiT6 0.37304 0.55842 0.06359 0.87000 0.00710
AsT6 0.37304 0.55842 0.06359 0.13000 0.00710
BeT1A -0.46760 -0.23390 -0.33430 1.00000 0.00940
BeT2A -0.97120 -0.23480 -0.34450 0.81000 0.00810
AlT2A -0.97120 -0.23480 -0.34450 0.19000 0.00810
SiT3A -0.77682 -0.34095 -0.23952 0.97000 0.00650
AsT3A -0.77682 -0.34095 -0.23952 0.03000 0.00650
SiT4A -0.26661 -0.33449 -0.23107 1.00000 0.00660
SiT5A -0.35996 -0.06611 -0.55804 0.90000 0.00650
AsT5A -0.35996 -0.06611 -0.55804 0.10000 0.00650
O1 0.36180 0.06120 0.16990 1.00000 0.00910
O2 0.86120 0.06050 0.17310 1.00000 0.00950
O3 0.46360 0.03390 0.73000 1.00000 0.01020
O4 0.03010 0.93390 0.27570 1.00000 0.01010
O5 0.24070 0.85260 0.38570 1.00000 0.01130
O6 0.25800 0.14170 0.63670 1.00000 0.01000
O7 0.51720 0.20620 0.49800 1.00000 0.00970
O8 0.04390 0.21410 0.50850 1.00000 0.00810
O9 0.90490 0.32210 0.37450 1.00000 0.01160
O10 0.40690 0.33310 0.36300 1.00000 0.00920
O11 0.65810 0.16680 0.05170 1.00000 0.00860
O12 0.16380 0.16960 0.05860 1.00000 0.00870
O13 0.53650 0.70560 0.04020 1.00000 0.01030
O14 0.06670 0.72490 0.06820 1.00000 0.00930
O15 0.25690 0.60810 0.11910 1.00000 0.00910
O16 0.26710 0.38590 0.87880 1.00000 0.00730
O17 0.41640 0.50030 0.19790 1.00000 0.01010
O18 0.95330 0.51770 0.22030 1.00000 0.01010
O19 0.16910 0.36230 0.32160 1.00000 0.00890
O20 0.67260 0.36640 0.33040 1.00000 0.01020
O1A -0.34170 -0.06050 -0.16730 1.00000 0.00760
O2A -0.83520 -0.05060 -0.17030 1.00000 0.00750
O3A -0.43870 -0.04440 -0.70670 1.00000 0.00980
O4A -0.00530 -0.93660 -0.26320 1.00000 0.00690
O5A -0.24840 -0.88080 -0.38660 1.00000 0.00760
O6A -0.24710 -0.12150 -0.60780 1.00000 0.00980
O7A -0.49660 -0.20050 -0.49820 1.00000 0.00960
O8A -0.03470 -0.21860 -0.51810 1.00000 0.00790
O9A -0.88150 -0.32050 -0.36870 1.00000 0.00890
O10A -0.38840 -0.33070 -0.35850 1.00000 0.00890
O11A -0.65390 -0.17610 -0.06140 1.00000 0.00800
O12A -0.14800 -0.16760 -0.05940 1.00000 0.00840
O13A -0.54620 -0.73330 -0.03700 1.00000 0.01010
O14A -0.06600 -0.73770 -0.06430 1.00000 0.00850
O15A -0.24010 -0.63820 -0.13850 1.00000 0.01000
O16A -0.24020 -0.38910 -0.85140 1.00000 0.00920
O17A -0.39650 -0.49840 -0.19940 1.00000 0.01020
O18A -0.92330 -0.50770 -0.21750 1.00000 0.00770
O19A -0.15370 -0.36270 -0.32200 1.00000 0.01100
O20A -0.66170 -0.36900 -0.33100 1.00000 0.00750
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004268
