#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010029
loop_
_publ_author_name
'Yanson, T.I.'
'Manyako, M.B.'
'Bodak, O.I.'
'Gladyshevskii, R.E.'
'Cerny, R.'
'Yvon, K.'
_publ_section_title
;
 Monoclinic Y₂Al₃Si₂ with a new structure type
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1377
_journal_page_last               1379
_journal_paper_doi               10.1107/S0108270194002933
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al3 Si2 Y2'
_chemical_formula_weight         314.93
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.220(3)
_cell_length_b                   4.0354(9)
_cell_length_c                   6.617(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7.5
_cell_volume                     267.55(13)
_diffrn_measurement_device       'Stoe Stadi 4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            962
_diffrn_reflns_theta_max         29.84
_diffrn_standards_decay_%        2.2-2.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    22.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            silverish
_exptl_crystal_density_diffrn    3.909
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.012
_refine_diff_density_max         3.8
_refine_diff_density_min         -3.9
_refine_ls_extinction_coef       'g = 0.021(3)'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_number_parameters     24
_refine_ls_number_reflns         341
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(|F|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          341
_reflns_number_total             447
_reflns_observed_criterion       |F|>3\s(|F|)
_cod_data_source_file            du1080.cif
_cod_data_source_block           du1080_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(|F|)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(|F|)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        267.54(7)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Y2 Al3 Si2'
_cod_database_code               2010029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Y .62020(10) .0 .3230(2) 0.0082(4)
Al(1) .3058(4) .0 .1342(7) 0.0140(10)
Al(2) .0 .0 .0 0.016(2)
Si .0931(3) .0 .6403(6) 0.0110(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y Si . . 2.892(4) yes
Y Si . . 2.964(3) yes
Y Si . . 3.015(3) yes
Y Al(2) . . 3.0190(10) yes
Y Al(1) . . 3.188(4) yes
Y Al(1) . . 3.209(4) yes
Y Al(1) . . 3.260(5) yes
Y Al(1) . . 3.521(5) yes
Y Y . . 3.713(2) yes
Y Y . . 3.761(2) yes
Y Y . . 4.0350(10) yes
Al(1) Si . . 2.599(3) yes
Al(1) Al(1) . . 2.780(4) yes
Al(1) Al(2) . . 3.076(4) yes
Al(1) Al(2) . . 3.081(4) yes
Al(1) Y . . 3.188(4) yes
Al(1) Y . . 3.209(4) yes
Al(1) Y . . 3.260(5) yes
Al(1) Y . . 3.521(5) yes
Al(1) Si . . 3.551(5) yes
Al(2) Si . . 2.732(4) yes
Al(2) Y . . 3.0190(10) yes
Al(2) Al(1) . . 3.076(4) yes
Al(2) Al(1) . . 3.081(4) yes
Si Si . . 2.382(5) yes
Si Al(1) . . 2.599(3) yes
Si Al(2) . . 2.732(4) yes
Si Y . . 2.892(4) yes
Si Y . . 2.964(3) yes
Si Y . . 3.015(3) yes
Si Al(1) . . 3.551(5) yes
