data_245381-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                245381
_audit_creation_date               2008/02/01
_chemical_name_systematic
;
Tricalcium Tantalum Trigallodisilicate
;
_chemical_formula_structural       'Ca3 Ta Ga3 Si2 O14'
_chemical_formula_sum              'Ca3 Ga3 O14 Si2 Ta1'
_chemical_name_mineral             Langasite
_publ_section_title
;
Crystal structure of the Ga3 Ta Ga3 Si2 O14 compound
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Kristallografiya 2007 52 2 238 242 KRISAJ
2 'Crystallography Reports' 2007 52 2 215 220 CYSTE3
_publ_author_name
;
Klimenkova, A.A.;Maximov, B.A.;Molchanov, V.N.;Mill, B.V.;Rabadanov, 
M.H.;Pisarevsky, Yu.V.;Pushcharovsky, D.Yu.
;
_cell_length_a                     8.112(1)
_cell_length_b                     8.112(1)
_cell_length_c                     4.9862(6)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       284.16
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 3 2 1'
_symmetry_Int_Tables_number        150
_refine_ls_R_factor_all            .098
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z'
  2	'-x, -x+y, -z'
  3	'y, x, -z'
  4	'-x+y, -x, z'
  5	'-y, x-y, z'
  6	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+	2
Ga3+	3
O2-	-2
Si4+	4
Ta5+	5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 3 e 0.42402(3) 0 0 1. 0 
Ta1 Ta5+ 1 a 0 0 0 1. 0 
Si1 Si4+ 2 d 0.3333 0.6667 0.55028(7) 1. 0 
Ga1 Ga3+ 3 f 0.74530(2) 0 0.5 1. 0 
O1 O2- 2 d 0.3333 0.6667 0.2303(2) 1. 0 
O2 O2- 6 g 0.4760(1) 0.3200(1) 0.3112(1) 1. 0 
O3 O2- 6 g 0.2245(1) 0.0847(1) 0.7643(1) 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 Ca2+ 0.00992(5) 0.0178(1) 0.00802(6) 0.00891(5) -0.00120(3) -0.00240(6)
Ta1 Ta5+ 0.00550(2) 0.00550(2) 0.00397(2) 0.00275(1) 0 0
Si1 Si4+ 0.00643(6) 0.00634(6) 0.00540(9) 0.00317(3) 0 0
Ga1 Ga3+ 0.00660(3) 0.00681(4) 0.00538(3) 0.00340(2) -0.00047(1) 
-0.00094(2)
O1 O2- 0.0152(2) 0.0152(2) 0.0060(2) 0.0076(1) 0 0
O2 O2- 0.0072(2) 0.0163(3) 0.0098(2) 0.0066(2) 0.0014(1) 0.0044(2)
O3 O2- 0.0086(2) 0.0111(2) 0.0082(2) 0.0059(2) 0.0029(1) 0.0040(1)
#End of data_245381-ICSD


