#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008101.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_2008101
loop_
_publ_author_name
'Shun-ich Kubota'
'Hisanori Yamane'
'Masahiko Shimada'
_publ_section_title
;
 A powder diffraction study of BaCaGa₄O₈
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              14
_journal_page_last               17
_journal_paper_doi               10.1107/S0108270198010178
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ba1 Ca1 Ga4 O8'
_chemical_formula_sum            'Ba Ca Ga4 O8'
_chemical_formula_weight         584.29
_chemical_name_systematic        ' ?'
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.25350(10)
_cell_length_b                   9.20840(10)
_cell_length_c                   5.16100(10)
_cell_measurement_reflns_used    494
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      7.5
_cell_volume                     392.244(10)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       RIGAKU_RINT2500V_diffractometer
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_rotor
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540562
_exptl_absorpt_coefficient_mu    60.76
_exptl_crystal_density_diffrn    4.94710(10)
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            os1030.cif
_cod_data_source_block           1
_cod_original_cell_volume        392.250(10)
_cod_original_formula_sum        'Ba1 Ca1 Ga4 O8'
_cod_database_code               2008101
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,+z
+x,-y,+z
-x,+y,+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-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
_atom_site_occupancy
Ga 0.2916(2) 0.1672(2) 0.4612(4) 0.46(4) 1.0
Ca 0.0 0.5 0.4339(9) 0.11(4) 1.0
Ba 0.0 0.0 0.0 0.75(4) 1.0
O1 0.2939(8) 0.1694(8) 0.1052(14) 1.26(18) 1.0
O2 0.0 0.3296(12) 0.079(2) 1.0(3) 1.0
O3 0.1872(13) 0.0 0.581(2) 1.6(3) 1.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ga O2 6 1 7 102.5(4) yes
O1 Ga O1 6 1 1 113.8(3) yes
O1 Ga O3 6 1 1 111.6(3) yes
O2 Ga O1 7 1 1 108.8(4) yes
O2 Ga O3 7 1 1 109.8(4) yes
O1 Ga O3 1 1 1 110.1(4) yes
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
Ga O1 1 6 1.821(8) yes
Ga O2 1 7 1.824(4) yes
Ga O1 1 1 1.837(7) yes
Ga O3 1 1 1.869(6) yes
Ca O2 1 1 2.413(12) yes
Ca O1 1 6 2.471(8) yes
Ca O3 1 8_554 3.161(11) yes
Ba O3 1 1_554 2.660(11) yes
Ba O1 1 1 2.935(7) yes
Ba O2 1 1 3.062(11) yas
Ba O3 1 1 3.371(11) yes
