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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/06/1530604.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_1530604
loop_
_publ_author_name
'Ponomarev, V.I.'
'Kheiker, D.M.'
'Belov, N.V.'
_publ_section_title
;
 Crystal structure of tetracalcium trihydrotrialuminate C4 A3 H3
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1072
_journal_page_last               1075
_journal_volume                  194
_journal_year                    1970
_chemical_formula_sum            'Al3 Ca2 H3 O8'
_chemical_name_systematic        'Ca2 (Al O2)3 (O H) (H2 O)'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-A 2ab 2ab'
_symmetry_space_group_name_H-M   'A b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.426
_cell_length_b                   12.809
_cell_length_c                   8.864
_cell_volume                     1410.835
_citation_journal_id_ASTM        DANKAS
_cod_data_source_file            Ponomarev_DANKAS_1970_719.cif
_cod_data_source_block           H3Al3Ca2O8
_cod_original_sg_symbol_Hall     '-C 2ac 2 (z,x,y)'
_cod_original_formula_sum        'H3 Al3 Ca2 O8'
_cod_database_code               1530604
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y,-z
-x+1/2,-y+1/2,z
-x,-y,-z
-x-1/2,y-1/2,z
x,-y,z
x-1/2,y-1/2,-z
x,y+1/2,z+1/2
x+1/2,-y+1,-z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y+1,z+1/2
-x,-y+1/2,-z+1/2
-x-1/2,y,z+1/2
x,-y+1/2,z+1/2
x-1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.1467 0 0.4463 1 0.0
O2 O-2 0.2222 0.1393 0.2195 1 0.0
O5 O-2 0.3913 0 0.464 1 0.0
O1 O-2 0.3663 0.2186 0.0026 1 0.0
Ca2 Ca+2 0.3492 0 0.2107 1 0.0
Al1 Al+3 0.1296 0.1229 0.363 1 0.0
O3 O-2 -0.0025 0.131 0.2769 1 0.0
Al2 Al+3 0.25 0.25 0.1106 1 0.0
Ca1 Ca+2 0 0.1422 0 1 0.0
