#------------------------------------------------------------------------------
#$Date: 2015-04-28 14:43:57 +0300 (Tue, 28 Apr 2015) $
#$Revision: 135400 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/01/1010111.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_1010111
loop_
_publ_author_name
'Barth, T. F. W.'
'Posnjak, E.'
_publ_section_title
;
Silicate structures of the cristobalite type: II. The crystal structure
of Na₂ Ca Si O₄
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1
_journal_name_full
;
Zeitschrift für Kristallographie - Crystalline Materials
;
_journal_page_first              370
_journal_page_last               375
_journal_paper_doi               10.1524/zkri.1932.81.1.370
_journal_volume                  81
_journal_year                    1932
_chemical_formula_structural     'Na2 Ca Si O4'
_chemical_formula_sum            'Ca Na2 O4 Si'
_chemical_name_systematic        'Disodium calcium silicate'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.48(1)
_cell_length_b                   7.48(1)
_cell_length_c                   7.48(1)
_cell_volume                     418.5
_cod_database_code               1010111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
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
Na1 Na1+ 4 a 0.500(8) 0.500(8) 0.500(8) 1. 0 d
Na2 Na1+ 4 a 0.750(8) 0.750(8) 0.750(8) 1. 0 d
Ca1 Ca2+ 4 a -0.007(8) -0.007(8) -0.007(8) 1. 0 d
Si1 Si4+ 4 a 0.253(8) 0.253(8) 0.253(8) 1. 0 d
O1 O2- 4 a 0.133(14) 0.133(14) 0.133(14) 1. 0 d
O2 O2- 12 b 0.556(14) 0.667(14) 0.222(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
