#------------------------------------------------------------------------------
#$Date: 2018-01-23 13:43:58 +0100 (mar 23 de ene de 2018) $
#$Revision: 205493 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529459.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_1529459
loop_
_publ_author_name
'T.V. Drokina'
'G.A. Petrakovskii'
'D.A. Velikanov'
'M.S. Molokeev'
_publ_section_title
;
 X-Ray and Magnetic Measurements of TmFeTi2O7
;
_journal_issue                   0
_journal_name_full               'Solid State Phenomena'
_journal_page_first              470
_journal_page_last               473
_journal_paper_doi               10.4028/www.scientific.net/SSP.215.470
_journal_volume                  215
_journal_year                    2014
_chemical_formula_moiety         'Fe12.22 O56 Ti11.78 Tm8'
_chemical_formula_sum            'Fe12.22 O56 Ti11.78 Tm8'
_chemical_formula_weight         3493.80
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.819765(95)
_cell_length_b                   13.52645(12)
_cell_length_c                   7.327511(65)
_cell_measurement_temperature    300
_cell_volume                     973.288(15)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    88.451
_exptl_crystal_density_diffrn    5.961
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        140.000349
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.913
_pd_proc_ls_prof_wR_expected     2.014
_pd_proc_ls_prof_wR_factor       2.430
_pd_proc_number_of_points        8437.5218
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.206
_refine_ls_R_I_factor            0.84
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            TmFeTi2O7.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2b 2ac
;
_cod_original_sg_symbol_H-M      Pcnb
_cod_original_formula_sum
;
Fe12.22 O56 Ti11.78 Tm8
;
_cod_database_code               1529459
_cod_database_fobs_code          1529459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y+1/2, z'
'-x+1/2, y, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, -z+1/2'
'x+1/2, -y+1/2, 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_B_iso_or_equiv
Tm Tm 0.24752(67) 0.13141(15) 0.00628(36) 1 1.091(30)
Ti1 Ti 0.2525(20) 0.38538(43) 0.48648(89) 0.812(26) 1.5
Fe1 Fe 0.2525(20) 0.38538(43) 0.48648(89) 0.188(26) 1.5
Ti2 Ti 0.5 0.25 0.2614(19) 0.71(11) 1.5
Fe2 Fe 0.5 0.25 0.2614(19) 0.29(11) 1.5
Ti3 Ti 0.00423(81) 0.48638(42) 0.2558(16) 0.306(67) 1.5
Fe3 Fe 0.00423(81) 0.48638(42) 0.2558(16) 0.694(67) 1.5
Fe Fe 0 0.25 0.3347(16) 0.78 1.80(26)
Fei Fe 0.0361(53) 0.2823(38) 0.1857(71) 0.11 1.80(26)
O1 O 0.16387(82) 0.3923(10) 0.2425(41) 1 0.63(12)
O2 O 0.4030(18) 0.1139(16) 0.2513(50) 1 0.63(12)
O3 O 0.1063(21) 0.15054(93) 0.2357(40) 1 0.63(12)
O4 O 0.3703(25) 0.2888(18) 0.4439(33) 1 0.63(12)
O5 O 0.3849(27) 0.2719(17) 0.0562(35) 1 0.63(12)
O6 O 0.3717(25) 0.4964(17) 0.4233(32) 1 0.63(12)
O7 O 0.3749(29) 0.4815(18) 0.0538(34) 1 0.63(12)
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
