#------------------------------------------------------------------------------
#$Date: 2014-02-06 10:55:10 +0000 (Thu, 06 Feb 2014) $
#$Revision: 100679 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101059.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_8101059
loop_
_publ_author_name
'Lissner, Falk'
'Schleid, Thomas'
_publ_section_title
;
  Redetermination of the crystal structure of tantalum hemicarbide
  (Ta2C) from single-crystal X-ray diffraction data
;
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_volume                  216
_journal_year                    2001
_chemical_formula_analytical     Ta2C
_chemical_formula_structural     'Ta2 C'
_chemical_formula_sum            'C Ta2'
_chemical_formula_weight         373.91
_chemical_name_common            'tantalum hemicarbide'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.1059(5)
_cell_length_b                   3.1059(5)
_cell_length_c                   4.9464(9)
_cell_measurement_temperature    293(2)
_cell_volume                     41.323(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    15.025
_refine_ls_R_factor_obs          0.0113
_refine_ls_wR_factor_obs         0.0258
_cod_database_code               8101059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ta 0.0018(2) 0.0018(2) 0.0029(2) 0.000 0.000 0.00089(10)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ta Ta 0.3333 0.6667 0.25201(8) 0.0022(2) Uani 1 d S .
C C 0.0000 0.0000 0.0000 0.012(3) Uiso 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 C 2.1839(4) 1_565 ?
Ta C 2.1839(4) . ?
Ta C 2.1839(4) 1_665 ?
Ta Ta 3.0388(8) 7_676 ?
Ta Ta 3.0388(8) 7_566 ?
Ta Ta 3.0388(8) 7_666 ?
Ta Ta 3.0710(8) 7_565 ?
Ta Ta 3.0710(8) 7_675 ?
Ta Ta 3.0710(8) 7_665 ?
Ta Ta 3.1059(5) 1_665 ?
Ta Ta 3.1059(5) 1_445 ?
Ta Ta 3.1059(5) 1_565 ?
C Ta 2.1839(4) 7_565 ?
C Ta 2.1839(4) 1_545 ?
C Ta 2.1839(4) 7 ?
C Ta 2.1839(4) 1_445 ?
C Ta 2.1839(4) 7_665 ?