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#$Date: 2018-01-15 12:00:33 +0200 (Mon, 15 Jan 2018) $
#$Revision: 205222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/20/00/1200014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1200014
loop_
_publ_author_name
'Beran, A.'
'Zemann, J.'
_publ_section_title
;
Refinement and Comparison of the Crystal Structures of a Dolomite and 
an Fe-rich Ankerite
;
_journal_coden_ASTM              MPMTAG
_journal_name_full
;
Tschermaks Mineralogische und Petrographische Mitteilungen (-1978)
;
_journal_page_first              279
_journal_page_last               286
_journal_paper_doi               10.1007/BF01081130
_journal_volume                  24
_journal_year                    1977
_chemical_compound_source        'from Oberdorf, Styria, Austria'
_chemical_formula_analytical     'Ca (Mg0.94 Fe0.05 Mn0.01) (C O3)2'
_chemical_formula_structural     'Ca Mg (C O3)2'
_chemical_formula_sum            'C2 Ca Mg O6'
_chemical_name_mineral           Dolomite
_chemical_name_systematic        'Calcium magnesium carbonate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.812(1)
_cell_length_b                   4.812(1)
_cell_length_c                   16.01999(300)
_cell_volume                     321.3
_refine_ls_R_factor_all          0.029
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_original_formula_sum        'Ca Mg O6'
_cod_database_code               1200014
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 y-x,-x,z
4 -x,-y,-z
5 y,y-x,-z
6 x-y,x,-z
7 1/3+x,2/3+y,2/3+z
8 2/3+x,1/3+y,1/3+z
9 1/3-y,2/3+x-y,2/3+z
10 2/3-y,1/3+x-y,1/3+z
11 1/3-x+y,2/3-x,2/3+z
12 2/3-x+y,1/3-x,1/3+z
13 1/3-x,2/3-y,2/3-z
14 2/3-x,1/3-y,1/3-z
15 1/3+y,2/3-x+y,2/3-z
16 2/3+y,1/3-x+y,1/3-z
17 1/3+x-y,2/3+x,2/3-z
18 2/3+x-y,1/3+x,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 3 a 0. 0. 0. 1. 0 d
Mg1 Mg2+ 3 b 0. 0. 0.5 1. 0 d
C1 C4+ 6 c 0. 0. 0.2429(1) 1. 0 d
O1 O2- 18 f 0.2485(2) -0.0343(2) 0.2439(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Mg2+ 2.000
C4+ 4.000
O2- -2.000