#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017117.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_9017117
loop_
_publ_author_name
'Merlini, M.'
'Hanfland, M.'
'Gemmi, M.'
_publ_section_title
;
 The MnCO3-II high-pressure polymorph of rhodocrosite
 Note: Sample run1-p14
 Note: P = 35.67 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2625
_journal_page_last               2629
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        'Sardegna, Italy'
_chemical_formula_sum            'C Ca0.04 Mn0.96 O3'
_chemical_name_mineral           Rhodocrosite
_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                101.78
_cell_angle_beta                 95.09
_cell_angle_gamma                90.45
_cell_length_a                   2.9539
_cell_length_b                   4.843
_cell_length_c                   5.588
_cell_volume                     77.921
_database_code_amcsd             0020356
_diffrn_ambient_pressure         3.567e+07
_exptl_crystal_density_diffrn    4.874
_cod_data_source_file            inputs/fixed/downloads/05/05838.cif
_cod_data_source_block           05838
_cod_original_formula_sum        '(Mn.96 Ca.04) C O3'
_cod_database_code               9017117
loop_
_space_group_symop_operation_xyz
x,y,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
Mn1 0.04200 0.03100 0.02400 0.02100 -0.01500 -0.01100
Ca1 0.04200 0.03100 0.02400 0.02100 -0.01500 -0.01100
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
Mn1 0.19900 0.30700 0.72620 0.96000 0.03600
Ca1 0.19900 0.30700 0.72620 0.04000 0.03600
C1 0.59000 0.81200 0.78000 1.00000 0.03000
O1 0.68000 0.03800 0.84500 1.00000 0.02500
O2 0.70400 0.59900 0.86600 1.00000 0.00400
O3 -0.31300 0.26600 0.43400 1.00000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020356
