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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008805.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_1008805
loop_
_publ_author_name
'Norlund Christensen, A'
'Frost Jensen, A'
'Kruse Themsen, B'
'Gronbaek Hazell, R'
'Hanfland, M'
'Dooryhee, E'
_publ_section_title
;
Structure investigations of the high-temperature phases of La2 Si2 O7,
Gd2 Si2 O7 and Sm2 Si2 O7
;
_journal_coden_ASTM              ACHSE7
_journal_name_full               'Acta Chemica Scandinavica (43,1989-)'
_journal_page_first              1178
_journal_page_last               1185
_journal_paper_doi               10.3891/acta.chem.scand.51-1178
_journal_volume                  51
_journal_year                    1997
_chemical_formula_structural     'Sm2 (Si2 O7)'
_chemical_formula_sum            'O7 Si2 Sm2'
_chemical_name_systematic        'Disamarium disilicate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.08(2)
_cell_angle_beta                 88.61(4)
_cell_angle_gamma                89.68(4)
_cell_formula_units_Z            4
_cell_length_a                   8.553(5)
_cell_length_b                   12.849(5)
_cell_length_c                   5.392(2)
_cell_volume                     592.3
_refine_ls_R_factor_all          0.077
_cod_database_code               1008805
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
Sm1 Sm3+ 2 i 0.1854(1) 0.7678(1) 0.2418(2) 1. 0 d
Sm2 Sm3+ 2 i 0.4009(1) 0.5916(1) 0.7565(2) 1. 0 d
Sm3 Sm3+ 2 i 0.2987(1) 0.2662(1) 0.7568(2) 1. 0 d
Sm4 Sm3+ 2 i 0.1029(1) 0.0886(1) 0.2588(2) 1. 0 d
Si1 Si4+ 2 i -0.0029(8) 0.3201(4) 0.2804(11) 1. 0 d
Si2 Si4+ 2 i 0.2489(8) 0.9762(5) 0.7135(11) 1. 0 d
Si3 Si4+ 2 i 0.2459(8) 0.4794(5) 0.2158(11) 1. 0 d
Si4 Si4+ 2 i 0.5038(8) 0.8218(5) 0.7807(11) 1. 0 d
O1 O2- 2 i 0.3517(20) 0.4200(13) -0.0025(29) 1. 0 d
O2 O2- 2 i 0.1444(20) 0.9203(12) 0.4933(28) 1. 0 d
O3 O2- 2 i 0.0812(19) 0.2585(12) 0.5078(26) 1. 0 d
O4 O2- 2 i 0.8175(19) 0.3235(13) 0.3733(27) 1. 0 d
O5 O2- 2 i 0.0237(21) 0.2478(13) 0.0317(31) 1. 0 d
O6 O2- 2 i 0.4135(21) 0.7627(12) 0.0046(32) 1. 0 d
O7 O2- 2 i 0.2428(21) 0.0961(12) 0.6399(33) 1. 0 d
O8 O2- 2 i 0.6778(20) 0.8345(12) 0.8794(29) 1. 0 d
O9 O2- 2 i 0.2428(19) 0.5958(12) 0.1282(30) 1. 0 d
O10 O2- 2 i 0.0691(19) 0.4369(14) 0.2350(32) 1. 0 d
O11 O2- 2 i 0.3435(22) 0.4621(14) 0.4625(29) 1. 0 d
O12 O2- 2 i 0.4992(22) 0.7448(14) 0.5372(33) 1. 0 d
O13 O2- 2 i 0.1524(22) 0.9495(14) 0.9693(30) 1. 0 d
O14 O2- 2 i 0.4275(18) 0.9354(13) 0.7187(32) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
Si4+ 4.000
O2- -2.000
