#------------------------------------------------------------------------------
#$Date: 2016-10-28 01:13:05 +0300 (Fri, 28 Oct 2016) $
#$Revision: 187628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544377.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_1544377
loop_
_publ_author_name
'Kawano, T.'
'Yamane, H.'
_publ_section_title
;
 Synthesis, crystal structures and photoluminescence properties of new
 oxyborates, Mg5NbO3(BO3)3 and Mg5TaO3(BO3)3, with novel warwickite-type
 superstrucdtures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2466
_journal_page_last               2471
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'B3 Mg5 O12 Ta'
_chemical_name_common            Mg5TaO3(BO3)3
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3702(3)
_cell_length_b                   9.4415(3)
_cell_length_c                   9.3301(2)
_cell_volume                     825.42(4)
_cod_data_source_file            Mg5TaO3BO33.cif
_cod_data_source_block           Mg5TaO3(BO3)3
_cod_original_formula_sum        'Mg5 Ta B3 O12'
_cod_database_code               1544377
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z'
'x, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
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_U_iso_or_equiv
_atom_site_type_symbol
Ta 1.0 0.100985(15) 0.250000 0.085433(16) Uiso 0.004340 Ta
Mg1 1.0 0.12321(10) 0.58467(9) 0.07333(10) Uiso 0.004040 Mg
Mg2 1.0 0.40254(9) 0.07625(10) 0.18014(10) Uiso 0.006130 Mg
Mg3 1.0 0.10166(13) 0.250000 0.69081(14) Uiso 0.006300 Mg
B1 1.0 0.1782(5) 0.250000 0.3705(5) Uiso 0.005200 B
B2 1.0 0.1728(4) 0.5886(4) 0.3733(4) Uiso 0.004600 B
O1 1.0 0.0361(4) 0.250000 0.3406(4) Uiso 0.008300 O
O2 1.0 0.2372(4) 0.250000 0.5039(4) Uiso 0.005600 O
O3 1.0 0.2608(4) 0.250000 0.2449(4) Uiso 0.005900 O
O4 1.0 0.0287(2) 0.5881(2) 0.3706(2) Uiso 0.007000 O
O5 1.0 0.2523(2) 0.58285(17) 0.2492(2) Uiso 0.006100 O
O6 1.0 0.25789(18) 0.0944(2) 0.0074(2) Uiso 0.005600 O
O7 1.0 0.5214(4) 0.250000 0.6050(4) Uiso 0.005100 O
O8 1.0 0.4919(2) 0.08524(18) 0.3811(2) Uiso 0.004400 O
