# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 2036624'
loop_
_audit_author_name
_audit_author_address
'Maxwell T. P. Rigby-Bell'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_x                   
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: powder sample
;
_vrf_ATOM007_x                   
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: powder sample
;
_vrf_PLAT699_x                   
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: powder sample
;
_vrf_PLAT881_x                   
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: powder sample
;
_vrf_PLAT053_x                   
;
PROBLEM: Minimum Crystal Dimension Missing (or Error) ...     Please Check
RESPONSE: powder sample
;
_vrf_PLAT054_x                   
;
PROBLEM: Medium  Crystal Dimension Missing (or Error) ...     Please Check
RESPONSE: powder sample
;
_vrf_PLAT055_x                   
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ...     Please Check
RESPONSE: powder sample
;
_chemical_name_mineral           ?(Ta0.38Ti0.62)3Al0.81C2?
_cell_length_a                   3.09813(8)
_cell_length_b                   3.09813(8)
_cell_length_c                   18.6140(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     154.73(1)
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           "-P 6c 2'c"
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al Al 2 0 0 0.25 0.8091 0
C C 4 0.3333333 0.6666667 0.57188 1 0
Ta2 Ta 2 0 0 0 0.4661 0
Ta1 Ta 4 0.3333333 0.6666667 0.13127 0.3405 0
Ti2 Ti 2 0 0 0 0.5339 0
Ti1 Ti 4 0.3333333 0.6666667 0.13127 0.6595 0
_atom_site_U_iso_or_equiv        0.0126651
_atom_sites_solution_primary     direct
_cell_formula_units_Z            2
_cell_measurement_temperature    293.0
_chemical_formula_sum            'C2 Al0.81 Ti1.85 Ta1.15'
_chemical_formula_weight         342
_chemical_name_systematic        'Ta1.15 Ti1.85 Al0.81 C2'
_exptl_crystal_colour            'dark grey'
_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         101.325
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5411
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'MiniFlex 300/600'
_diffrn_measurement_device_type  'Miniflex 300/600'
_diffrn_reflns_theta_full        73.387
_diffrn_measured_fraction_theta_full 1.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_reflns         32
_refine_ls_goodness_of_fit_all   1.5
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_coefficient_mu    105.80
_exptl_crystal_description       platelet
_exptl_crystal_recrystallization_method 'From the Melt'
