#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010240.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_9010240
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;The crystal structure of ingersonite, Ca3Mn2+Sb5+4O14, and its relationships
 with pyrochlore Locality: Langban mine, Varmland, Sweden
;
_journal_name_full               'American Mineralogist'
_journal_page_first              947
_journal_page_last               953
_journal_paper_doi               10.2138/am.2007.2421
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca3 Mg0.017 Mn O14 Sb3.983'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.282
_cell_length_b                   7.282
_cell_length_c                   17.604
_cell_formula_units_Z            3
_cell_volume                     808.432
_database_code_amcsd             0004361
_exptl_crystal_density_diffrn    5.450
_cod_original_formula_sum        'Ca3 Mn Sb3.983 Mg.017 O14'
_cod_database_code               9010240
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-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
CaA1 0.00000 0.84440 0.66667 1.00000 0.00800
MnA2 0.83550 0.00000 0.83333 1.00000 0.01730
CaA3 0.49890 0.35180 0.66075 1.00000 0.00900
SbB1 0.31881 0.00000 0.33333 1.00000 0.00320
SbB2 0.32968 0.00000 0.83333 0.98300 0.00347
MgB2 0.32968 0.00000 0.83333 0.01700 0.00347
SbB3 0.33428 0.50190 0.83499 1.00000 0.00299
O1 0.19890 0.21990 0.14710 1.00000 0.00960
O2 0.55430 0.60910 0.20340 1.00000 0.01070
O3 0.19750 0.63990 0.14890 1.00000 0.00920
O4 -0.03990 0.30910 0.05730 1.00000 0.00820
O5 -0.05410 0.80500 0.05660 1.00000 0.00710
O6 0.54370 0.40460 0.05600 1.00000 0.00730
O7 0.53470 0.79880 0.05990 1.00000 0.00730
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004361
