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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317120.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_4317120
loop_
_publ_author_name
'Takashi Endo'
'Yoshihiro Doi'
'Makoto Wakeshima'
'Yukio Hinatsu'
_publ_contact_author_address
;Division of Chemistry,
Graduate School of Science,
Hokkaido University,
Sapporo 060-0810, Japan
;
_publ_contact_author_email       t-endo38232@mail.sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-2702
_publ_contact_author_name        'Takashi Endo'
_publ_contact_author_phone       +81-11-706-4931
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Europium Melilites
 Eu2MSi2O7 (M = Mg, Mn) and Their Strontium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10809
_journal_page_last               10814
_journal_paper_doi               10.1021/ic1011007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'O3 Si Sr'
_chemical_formula_weight         163.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.12(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   12.360(9)
_cell_length_b                   7.143(3)
_cell_length_c                   10.945(7)
_cell_measurement_temperature    293(2)
_cell_volume                     895.2(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.020
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5501
_pd_phase_name                   SrSiO3
_pd_proc_ls_prof_R_factor        0.068
_pd_proc_ls_prof_wR_expected     0.045
_pd_proc_ls_prof_wR_factor       0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    14
_refine_ls_R_I_factor            1.259
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic1011007_si_002_1.cif
_cod_data_source_block           Sr2MnSi2O7_phase2_SrSiO3
_cod_original_cell_volume        895.2(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' O3 Si Sr '
_cod_database_code               4317120
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Sr2 8 1.0 0.068(2) 0.232(3) 0.491(4) Biso 0.779 Sr2+
Sr3 4 1.0 0.25 0.25 0.0 Biso 0.779 Sr2+
Si2 8 1.0 0.089(8) 0.44(1) 0.26(1) Biso 0.528 Si4+
Si3 4 1.0 0.0 0.81(2) 0.25 Biso 0.528 Si4+
O4 8 1.0 0.12(3) 0.42(3) 0.14(1) Biso 1.0 O
O5 8 1.0 0.29(1) 0.32(3) 0.35(2) Biso 1.0 O
O6 8 1.0 0.21(3) 0.54(2) 0.37(2) Biso 1.0 O
O7 8 1.0 0.02(3) 0.94(2) 0.34(1) Biso 1.0 O
O8 4 1.0 0.0 0.35(2) 0.25 Biso 1.0 O
