#------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008726.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_1008726
loop_
_publ_author_name
'Mosset, A'
'Bonnet, J J'
'Galy, J'
_publ_section_title
;
Structure cristalline de la Chalconatronite synthetique. Na2 Cu (C O3)2
(H2 O)3
;
_journal_coden_ASTM              ZKKKAJ
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (145,1977-148,1979)
;
_journal_page_first              165
_journal_page_last               177
_journal_volume                  148
_journal_year                    1978
_chemical_compound_source        synthetic
_chemical_formula_structural     'Na2 Cu (C O3)2 (H2 O)3'
_chemical_formula_sum            'C2 H6 Cu Na2 O9'
_chemical_name_mineral           Chalconatronite
_chemical_name_systematic        'Disodium copper(II) carbonate trihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.696(2)
_cell_length_b                   6.101(2)
_cell_length_c                   13.779(3)
_cell_volume                     814.7
_exptl_crystal_density_meas      2.29(2)
_refine_ls_R_factor_all          0.042
_cod_original_formula_sum        'H6 Cu Na2 O9'
_cod_database_code               1008726
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-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
Cu1 Cu2+ 4 e 0.12300(5) 0.99013(9) 0.31960(4) 1. 0 d
Na1 Na1+ 4 e 0.6645(2) 0.7633(3) 0.2014(1) 1. 0 d
Na2 Na1+ 4 e 0.6063(2) 0.5223(3) 0.4018(1) 1. 0 d
O1 O2- 4 e 0.0327(3) 0.7380(6) 0.3864(2) 1. 0 d
O2 O2- 4 e -0.1811(3) 0.6398(5) 0.3322(2) 1. 0 d
O3 O2- 4 e -0.0647(3) 0.9177(5) 0.2664(2) 1. 0 d
O4 O2- 4 e 0.3132(3) 0.7210(6) 0.2655(2) 1. 0 d
O5 O2- 4 e 0.5122(3) 0.8465(5) 0.3320(2) 1. 0 d
O6 O2- 4 e 0.3094(3) 0.9749(5) 0.3783(2) 1. 0 d
O7 O2- 4 e 0.0304(4) -0.7316(6) 0.4183(2) 1. 2 d
O8 O2- 4 e 0.3201(4) 0.8455(6) 0.5794(2) 1. 2 d
O9 O2- 4 e 0.1306(4) 0.8973(6) 0.0687(2) 1. 2 d
C1 C4+ 4 e -0.0767(4) 0.7596(7) 0.3282(3) 1. 0 d
C2 C4+ 4 e 0.3822(4) 0.8474(7) 0.3248(3) 1. 0 d
H1 H1+ 4 e 0. 0.24 0.48 1. 0 d
H2 H1+ 4 e 0.02 0.44 0.42 1. 0 d
H3 H1+ 4 e -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Na1+ 1.000
O2- -2.000
C4+ 4.000
H1+ 1.000
