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#$Date: 2015-10-10 07:34:01 +0200 (Sat 10 de Oct de 2015) $
#$Revision: 165202 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/71/1537179.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_1537179
loop_
_publ_author_name
'Kuz'micheva, G.M.'
'Zharikov, E.V.'
'Denisov, A.L.'
_publ_section_title
;
 X-ray structural study of synthetic gehlenites Ca2 Al (Al Si) O7 and
 akermanites Ca2 Mg Si2 O7, doped with chromium ions
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1422
_journal_page_last               1428
_journal_volume                  40
_journal_year                    1995
_chemical_formula_sum            'Al2 Ca2 Cr0.026 O7 Si0.974'
_chemical_name_systematic        'Ca2 Al (Al (Si0.974 Cr0.026) O7)'
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6877
_cell_length_b                   7.6877
_cell_length_c                   5.0659
_cell_volume                     299.398
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Kuzmicheva_ZNOKAQ_1995_1516.cif
_cod_data_source_block           Al2Ca2Cr0.026O7Si0.974
_cod_original_cell_volume        299.3984
_cod_database_code               1537179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x+1/2,-y+1/2,-z
-y+1/2,-x+1/2,z
-x+1/2,y+1/2,-z
y+1/2,x+1/2,z
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
O1 O-2 0.5 0 0.1779 1 0.0
Al1 Al+3 0 0 0 1 0.0
O3 O-2 0.0876 0.1674 0.8062 1 0.0
O2 O-2 0.1426 0.3574 0.2845 1 0.0
Ca1 Ca+2 0.3388 0.1612 0.512 1 0.0
Si1 Si+4 0.1433 0.3567 0.9564 0.487 0.0
Al2 Al+3 0.1433 0.3567 0.9564 0.5 0.0
Cr1 Cr+4 0.1433 0.3567 0.9564 0.013 0.0
