#------------------------------------------------------------------------------
#$Date: 2018-07-07 03:59:37 +0200 (Sat 07 de Jul de 2018) $
#$Revision: 208902 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010917.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_1010917
loop_
_publ_author_name
'Gossner, B'
'Mussgnug, F'
_publ_section_title
;
Beitrag zur Kenntnis des Barytocalcits und seiner strukturellen
Beziehungen zu anderen Stoffen
;
_journal_coden_ASTM              ZMGPAS
_journal_name_full
;
Zentralblatt fuer Mineralogie und Geologie, A
;
_journal_page_first              321
_journal_page_last               328
_journal_volume                  1930
_journal_year                    1930
_chemical_formula_structural     'Ca Ba (C O3)2'
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_name_mineral           Barytocalcite
_chemical_name_systematic        'Calcium barium carbonate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.3
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.15
_cell_length_b                   5.22
_cell_length_c                   6.58
_cell_volume                     268.7
_exptl_crystal_density_meas      3.69
_cod_depositor_comments
;
 Correcting the summary chemical formula by changing it from 'Ba Ca O6'
 to 'C2 Ba Ca O6'.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               1010917
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+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_calc_flag
Ca1 Ca2+ 2 a 0.125 0. 0.25 1. 0 d
Ba1 Ba2+ 2 a 0.625 0. 0.25 1. 0 d
C1 C4+ 2 a 0.125 0. 0.75 1. 0 d
C2 C4+ 2 a 0.625 0. 0.75 1. 0 d
O1 O2- 2 a 0.125 0.3 0.75 1. 0 d
O2 O2- 2 a 0.2 0.85 0.6 1. 0 d
O3 O2- 2 a 0.05 0.85 0.9 1. 0 d
O4 O2- 2 a 0.625 0.7 0.75 1. 0 d
O5 O2- 2 a 0.7 0.15 0.6 1. 0 d
O6 O2- 2 a 0.55 0.15 0.9 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ba2+ 2.000
C4+ 4.000
O2- -2.000
