#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008757.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_1008757
loop_
_publ_author_name
'Klein, S'
'Korekawa, M'
_publ_section_title              'Die gemittelte Struktur des Labradorits'
_journal_coden_ASTM              NJMMAW
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
;
_journal_page_first              66
_journal_page_last               69
_journal_volume                  1976
_journal_year                    1976
_chemical_compound_source        'from Labrador, Canada'
_chemical_formula_structural     'Na.48 Ca.52 Al1.52 Si2.48 O8'
_chemical_formula_sum            'Al1.52 Ca0.52 Na0.48 O8 Si2.48'
_chemical_name_mineral           'Anorhtite sodian'
_chemical_name_systematic        'Sodium calcium alumosilicate *'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.53(3)
_cell_angle_beta                 116.27(5)
_cell_angle_gamma                89.77(5)
_cell_formula_units_Z            8
_cell_length_a                   8.176(3)
_cell_length_b                   12.841(3)
_cell_length_c                   14.207(3)
_cell_volume                     1334.5
_exptl_crystal_density_meas      2.7
_refine_ls_R_factor_all          0.077
_cod_original_formula_sum        'Al1.52 Ca.52 Na.48 O8 Si2.48'
_cod_database_code               1008757
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-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
Na1 Na1+ 4 i 0.2675 0.9728 0.0867 0.48 0 d
Na2 Na1+ 4 i 0.2675 0.9728 0.5867 0.48 0 d
Ca1 Ca2+ 4 i 0.2696 0.0268 0.052 0.52 0 d
Ca2 Ca2+ 4 i 0.2696 0.0268 0.552 0.52 0 d
Si1 Si4+ 4 i 0.6823 0.8797 0.1738 0.625 0 d
Si2 Si4+ 4 i 0.6823 0.8797 0.6738 0.625 0 d
Al1 Al3+ 4 i 0.6823 0.8797 0.1738 0.375 0 d
Al2 Al3+ 4 i 0.6823 0.8797 0.6738 0.375 0 d
Si3 Si4+ 4 i 0.6862 0.1095 0.1585 0.625 0 d
Si4 Si4+ 4 i 0.6862 0.1095 0.6585 0.625 0 d
Al3 Al3+ 4 i 0.6862 0.1095 0.1585 0.375 0 d
Al4 Al3+ 4 i 0.6862 0.1095 0.6585 0.375 0 d
Si5 Si4+ 4 i 0.0036 0.8177 0.1159 0.625 0 d
Si6 Si4+ 4 i 0.0036 0.8177 0.6159 0.625 0 d
Al5 Al3+ 4 i 0.0036 0.8177 0.1159 0.375 0 d
Al6 Al3+ 4 i 0.0036 0.8177 0.6159 0.375 0 d
Si7 Si4+ 4 i 0.006 0.1647 0.1069 0.625 0 d
Si8 Si4+ 4 i 0.006 0.1647 0.6069 0.625 0 d
Al7 Al3+ 4 i 0.006 0.1647 0.1069 0.375 0 d
Al8 Al3+ 4 i 0.006 0.1647 0.6069 0.375 0 d
O1 O2- 4 i 0.1884 0.867 0.2158 1. 0 d
O2 O2- 4 i 0.1884 0.867 0.7158 1. 0 d
O3 O2- 4 i 0.1987 0.1077 0.1918 1. 0 d
O4 O2- 4 i 0.1987 0.1077 0.6918 1. 0 d
O5 O2- 4 i 0.0149 0.6888 0.1085 1. 0 d
O6 O2- 4 i 0.0149 0.6888 0.6085 1. 0 d
O7 O2- 4 i 0.014 0.2919 0.139 1. 0 d
O8 O2- 4 i 0.014 0.2919 0.639 1. 0 d
O9 O2- 4 i 0.3111 0.3537 0.1232 1. 0 d
O10 O2- 4 i 0.3111 0.3537 0.6232 1. 0 d
O11 O2- 4 i 0.3121 0.6066 0.0949 1. 0 d
O12 O2- 4 i 0.3121 0.6066 0.5949 1. 0 d
O13 O2- 4 i 0.0821 0.4936 0.139 1. 0 d
O14 O2- 4 i 0.0821 0.4936 0.639 1. 0 d
O15 O2- 4 i 0.0037 0.1297 0.9896 1. 0 d
O16 O2- 4 i 0.0037 0.1297 0.4896 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
