#------------------------------------------------------------------------------
#$Date: 2017-09-12 12:19:02 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/79/2107995.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_2107995
loop_
_publ_author_name
'Lloyd, D. J.'
'Grey, I. E.'
'Bursill, L. A.'
_publ_section_title
;
 The structure of Ga₄Ti₂₁O₄₈
;
_journal_coden_ASTM              ACBCAR
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Crystallography and Crystal
 Chemistry
;
_journal_page_first              1756
_journal_page_last               1761
_journal_paper_doi               10.1107/s0567740876006341
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Ga4 O48 Ti21'
_chemical_name_common            Ga4Ti21O48
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   51.80(2)
_cell_length_b                   2.975(1)
_cell_length_c                   10.302(4)
_cell_volume                     1541.8(10)
_cod_data_source_file            Ga4Ti21O48.cif
_cod_data_source_block           Ga4Ti21O48
_cod_original_formula_sum        'Ga4 Ti21 O48'
_cod_database_code               2107995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.000000 0.000000 0.000000 Biso 0.130000 Ti
Ti2 1.0 0.04084(7) 0.000000 0.4505(4) Biso 0.170000 Ti
Ti3 1.0 0.08132(7) 0.000000 0.8989(4) Biso 0.040000 Ti
Ti4 1.0 0.12180(7) 0.000000 0.3486(4) Biso 0.060000 Ti
Ti5 1.0 0.16329(7) 0.000000 0.8006(4) Biso 0.210000 Ti
Ti6 1.0 0.20280(7) 0.000000 0.2505(4) Biso 0.110000 Ti
Ti7 1.0 0.35771(7) 0.000000 0.9258(4) Biso 0.080000 Ti
Ti8 1.0 0.39793(7) 0.000000 0.3749(4) Biso 0.180000 Ti
Ti9 1.0 0.43914(7) 0.000000 0.8261(4) Biso 0.110000 Ti
Ti10 1.0 0.47979(7) 0.000000 0.2753(4) Biso 0.150000 Ti
M11 0.6400 0.27733(5) 0.000000 0.0158(3) Biso 0.250000 Ga
M11 0.3600 0.27733(5) 0.000000 0.0158(3) Biso 0.250000 Ti
M12 0.0900 0.31766(7) 0.000000 0.47722(16) Biso 0.130000 Ga
M12 0.9100 0.31766(7) 0.000000 0.47722(16) Biso 0.130000 Ti
Ga 0.9100 0.23753(5) 0.000000 0.7091(3) Biso 0.210000 Ga
O1 1.0 0.0692(3) 0.000000 0.0675(13) Biso ? O
O2 1.0 0.0532(3) 0.000000 0.2821(13) Biso 0.290000 O
O3 1.0 0.1103(3) 0.000000 0.5169(13) Biso 0.120000 O
O4 1.0 0.0284(3) 0.000000 0.6185(13) Biso ? O
O5 1.0 0.0940(3) 0.000000 0.7319(11) Biso ? O
O6 1.0 0.0126(3) 0.000000 0.8317(13) Biso 0.170000 O
O7 1.0 0.2155(3) 0.000000 0.0875(13) Biso 0.320000 O
O8 1.0 0.1342(3) 0.000000 0.1810(13) Biso 0.180000 O
O9 1.0 0.1919(3) 0.000000 0.4206(13) Biso 0.140000 O
O10 1.0 0.1752(3) 0.000000 0.6313(13) Biso 0.240000 O
O11 1.0 0.2380(3) 0.000000 0.8919(13) Biso ? O
O12 1.0 0.1510(3) 0.000000 0.9682(13) Biso 0.190000 O
O13 1.0 0.3124(3) 0.000000 0.1365(13) Biso 0.160000 O
O14 1.0 0.3605(3) 0.000000 0.2677(13) Biso 0.130000 O
O15 1.0 0.2801(3) 0.000000 0.3664(13) Biso 0.220000 O
O16 1.0 0.3540(3) 0.000000 0.5840(13) Biso 0.060000 O
O17 1.0 0.2717(3) 0.000000 0.6867(13) Biso ? O
O18 1.0 0.3207(3) 0.000000 0.8146(13) Biso ? O
O19 1.0 0.3946(3) 0.000000 0.0348(13) Biso ? O
O20 1.0 0.4423(3) 0.000000 0.1699(13) Biso ? O
O21 1.0 0.4352(3) 0.000000 0.4825(13) Biso 0.010000 O
O22 1.0 0.4832(3) 0.000000 0.6171(13) Biso 0.080000 O
O23 1.0 0.4018(3) 0.000000 0.7188(13) Biso ? O
O24 1.0 0.4759(3) 0.000000 0.9319(13) Biso ? O
