# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_NiS2-cif
_audit_block_doi                 10.5517/cc13wvc6
_database_code_depnum_ccdc_archive 'CCDC 1039658'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5RA01414J 2015
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;

_chemical_formula_sum            'Ni1 S2'
_chemical_name_mineral           Vaesite

_chemical_compound_source        Synthetic

_cell_length_a                   5.6765
_cell_length_b                   5.6765
_cell_length_c                   5.6765
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     182.9
_symmetry_int_tables_number      205
_space_group_crystal_system      cubic
_symmetry_space_group_name_H-M   'P a -3'
_symmetry_space_group_name_Hall  -P_2ac_2ab_3
_exptl_crystal_description       'porous film'
_geom_bond_atom_site_label_1     Ni
_geom_bond_atom_site_label_2     S
_geom_bond_distance              5.6765
_geom_angle_atom_site_label_2    S1
_geom_angle_atom_site_label_3    S2
_diffrn_measured_fraction_theta_full 0.99
_cell_measurement_temperature    135
_diffrn_ambient_temperature      135
_diffrn_radiation_wavelength     1.5418
_chemical_formula_weight         122.83
_chemical_formula_moiety         'Ni1 S2'
_cell_formula_units_Z            4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/2-y,-z,1/2+x
5 1/2+z,1/2-x,-y
6 -y,1/2+z,1/2-x
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 1/2+y,1/2-z,-x
10 1/2-x,-y,1/2+z
11 1/2+x,1/2-y,-z
12 -x,1/2+y,1/2-z
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 1/2+y,z,1/2-x
17 1/2-z,1/2+x,y
18 y,1/2-z,1/2+x
19 1/2+z,x,1/2-y
20 z,1/2-x,1/2+y
21 1/2-y,1/2+z,x
22 1/2+x,y,1/2-z
23 1/2-x,1/2+y,z
24 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ni ? 1.200
S ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Ni Ni 0.0000 0.0000 0.0000 ? 4 a ? d Uani ?
S S 0.3945 0.3945 0.3945 ? 8 c ? d Uani ?


loop_
_atom_site_aniso_label
_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
Ni 0.00297 0.00297 0.00297 0.00011 0.00011 0.00011
S 0.00287 0.00287 0.00287 -0.00007 -0.00007 -0.00007
