#------------------------------------------------------------------------------
#$Date: 2017-09-13 03:36:10 +0300 (Wed, 13 Sep 2017) $
#$Revision: 200796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/40/2004051.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_2004051
loop_
_publ_author_name
'Sato, Akira'
'Osawa, Toshikazu'
'Ohashi, Haruo'
_publ_section_title
;
 Low-Temperature Form of LiGaSi₂O₆
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   10
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1959
_journal_page_last               1960
_journal_paper_doi               10.1107/s0108270195004732
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Ohashi, Osawa & Sato (1989)'
_chemical_formula_moiety         'Li Ga Si2 O6'
_chemical_formula_sum            'Ga Li O6 Si2'
_chemical_formula_weight         228.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 110.124(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5394(4)
_cell_length_b                   8.5756(2)
_cell_length_c                   5.2508(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    273
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      27.7
_cell_volume                     403.32(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2605
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_count '100 (orientation)'
_diffrn_standards_interval_time  '240 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.32
_exptl_absorpt_correction_T_max  0.4388
_exptl_absorpt_correction_T_min  0.3430
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.77
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          ?
_refine_diff_density_max         2.0
_refine_diff_density_min         -2.2
_refine_ls_extinction_coef       3.16E-6
_refine_ls_extinction_method     'isotropic secondary extinction'
_refine_ls_goodness_of_fit_obs   1.4
_refine_ls_hydrogen_treatment    'No H atoms'
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2127
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         <0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2127
_reflns_number_total             2605
_reflns_observed_criterion       >1.5\s(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Li Ga Si2 O6'
_cod_database_code               2004051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ga .25033(3) .65098(3) .23963(5) .00407(4)
Li .2479(9) .0125(9) .237(1) .016(1)
SiA .04726(8) .34077(9) .2683(1) .0041(1)
SiB .54799(8) .84060(9) .2525(1) .0040(1)
O1A .8640(2) .3326(2) .1534(3) .0048(3)
O2A .1148(2) .5121(3) .3132(4) .0075(4)
O3A .1081(2) .2623(3) .5688(4) .0070(3)
O1B .3645(2) .8336(3) .1340(4) .0052(3)
O2B .6189(2) 1.0085(3) .3431(4) .0076(4)
O3B .6064(2) .7307(3) .5210(4) .0086(4)
