#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101144.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_8101144
loop_
_publ_author_name
'Derrien, Gaëlle'
'Tillard, Monique'
'Belin, Claude'
_publ_section_title
;
Crystal structure of strontium tantalum arsenide oxide, Sr₃TaAs₃O, 
containing the pseudo-tetrahedral anion TaAs₃O⁶⁻⁻
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_page_last               500
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'As12 O4 Sr12 Ta4'
_chemical_formula_structural     'Sr3  TaAs3  O'
_chemical_formula_sum            'As3 O Sr3 Ta'
_chemical_formula_weight         2738.28
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.398(2)
_cell_length_b                   10.685(3)
_cell_length_c                   12.966(2)
_cell_measurement_temperature    293(2)
_cell_volume                     886.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.130
_cod_original_formula_sum        'As3 O1 Sr3  Ta'
_cod_database_code               8101144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta Ta 0.15891(15) 0.7500 0.45161(8) 0.0074(2) Uani 1 d S . .
As2 As 0.2371(4) 0.7500 0.63657(19) 0.0103(5) Uani 1 d S . .
Sr1 Sr 0.7312(4) 0.7500 0.62834(17) 0.0115(5) Uani 1 d S . .
Sr2 Sr 0.7540(2) 0.95635(14) 0.37166(11) 0.0112(3) Uani 1 d . . .
As1 As 0.2636(3) 0.95167(16) 0.37653(13) 0.0124(4) Uani 1 d . . .
O6 O 0.865(3) 0.7500 0.4439(12) 0.009(3) Uani 1 d S . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta O6 1.883(15) 1_455 y
Ta As2 2.450(3) . y
Ta As1 2.4575(19) 7_575 y
Ta As1 2.4575(19) . y
Ta Sr2 3.5562(18) 7_475 n
Ta Sr2 3.5562(18) 1_455 n
Ta Sr1 3.569(3) 1_455 n
As2 Sr1 3.048(3) 2_466 n
As2 Sr2 3.1400(18) 3_646 n
As2 Sr2 3.1400(18) 5_676 n
As2 Sr1 3.163(4) . n
As2 Sr1 3.239(4) 1_455 n
Sr1 O6 2.540(17) . y
Sr1 As2 3.048(3) 2_566 n
Sr1 As1 3.188(2) 3_646 n
Sr1 As1 3.188(2) 5_676 n
Sr1 As2 3.239(4) 1_655 n
Sr1 Ta 3.569(3) 1_655 n
Sr2 O6 2.499(8) . y
Sr2 As1 3.139(3) . n
Sr2 As2 3.1400(18) 5_676 n
Sr2 As1 3.219(2) 8_656 n
Sr2 As1 3.261(3) 1_655 n
Sr2 As1 3.412(2) 5_676 n
Sr2 Ta 3.5562(18) 1_655 n
As1 Sr1 3.188(2) 5_676 n
As1 Sr2 3.219(2) 8_556 n
As1 Sr2 3.261(3) 1_455 n
As1 Sr2 3.412(2) 5_676 n
O6 Ta 1.883(15) 1_655 n
O6 Sr2 2.499(8) 7_575 n
