#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012255.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_9012255
loop_
_publ_author_name
'Ling, C. D.'
'Neumeier, J. J.'
'Argyriou, D. N.'
_publ_section_title
;
 Observation of antiferromagnetism in marokite CaMn2O4
 Sample: T = 300 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              167
_journal_page_last               173
_journal_paper_doi               10.1006/jssc.2001.9214
_journal_volume                  160
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca Mn2 O4'
_chemical_name_mineral           Marokite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.15886
_cell_length_b                   9.9958
_cell_length_c                   9.6776
_cell_formula_units_Z            4
_cell_volume                     305.573
_database_code_amcsd             0014005
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    4.651
_cod_database_code               9012255
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00610 0.01300 0.00900 0.00060 0.00000 0.00000
Mn 0.00760 0.00010 0.00260 0.00000 0.00030 -0.00080
O1 0.00790 0.00240 0.00820 0.00000 0.00000 0.00090
O2 0.00880 0.00570 0.00180 0.00050 0.00000 0.00000
O3 0.00390 0.00410 0.00510 0.00190 -0.00014 0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.68130 0.35230 0.25000
Mn 0.20770 0.11180 0.06840
O1 0.58930 0.25000 0.00000
O2 0.19160 0.18400 0.25000
O3 0.19910 0.47310 0.10790
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014005
