#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/01/2310128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310128
loop_
_publ_author_name
'Graf, D.L.'
'Bradley, W.F.'
_publ_section_title
;
 The crystal structure of huntite, Mg3 Ca (C O3)4
;
_journal_name_full
;
Acta Crystallographica
;
_journal_page_first              238
_journal_page_last               242
_journal_paper_doi               10.1107/S0365110X62000584
_journal_volume                  15
_journal_year                    1962
_chemical_formula_structural     'Mg3 Ca (C O3)4'
_chemical_formula_sum            'C4 Ca Mg3 O12'
_chemical_name_mineral           Huntite
_chemical_name_systematic        'Trimagnesium Calcium Carbonate'
_space_group_IT_number           155
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_Hall  'P 3* 2'
_symmetry_space_group_name_H-M   'R 3 2 :R'
_cell_angle_alpha                102.93
_cell_angle_beta                 102.93
_cell_angle_gamma                102.93
_cell_formula_units_Z            1
_cell_length_a                   6.075
_cell_length_b                   6.075
_cell_length_c                   6.075
_cell_volume                     203.936
_refine_ls_R_factor_all          0.11
_cod_data_source_file            dangdan3_Huntite.cif
_cod_data_source_block           dangdan3
_cod_original_cell_volume        203.94
_cod_original_sg_symbol_H-M      'R 3 2 R'
_cod_original_formula_sum        'C4 Ca1 Mg3 O12'
_cod_database_code               2310128
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-z, -y, -x'
2 'z, x, y'
3 '-x, -z, -y'
4 'y, z, x'
5 '-y, -x, -z'
6 'x, y, 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_B_iso_or_equiv
Mg1 Mg2+ 3 d 0 0.541 0.459 1. 0 0
Ca1 Ca2+ 1 a 0 0 0 1. 0 0
C1 C4+ 1 b 0.5 0.5 0.5 1. 0 0
C2 C4+ 3 e 0.5 -0.039 0.039 1. 0 0
O1 O2- 3 e 0.5 0.365 0.635 1. 0 0
O2 O2- 3 e 0.5 0.096 0.904 1. 0 0
O3 O2- 6 f -0.033 0.18 0.371 1. 0 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
Ca2+ 2
Mg2+ 2
O2- -2
