data_global
_chemical_name_mineral 'Orcelite'
loop_
_publ_author_name
'Bindi L'
'Tredoux M'
'Zaccarini F'
'Miller D E'
'Garuti G'
_journal_name_full 'Journal of Alloys and Compounds'
_journal_volume 601 
_journal_year 2014
_journal_page_first 175
_journal_page_last 178
_publ_section_title
;
 Non-stoichiometric nickel arsenides in nature: The structure of orcelite,
 Ni5-xAs2 (x = 0.25), from the Bon Accord oxide body, South Africa
;
_database_code_amcsd 0020966
_chemical_compound_source 'Bon Accord oxide body, South Africa'
_chemical_formula_sum 'Ni14.25 As5.79 Sb.06 Fe.15'
_cell_length_a 6.7922
_cell_length_b 6.7922
_cell_length_c 12.4975
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 499.315
_exptl_crystal_density_diffrn      8.552
_symmetry_space_group_name_H-M 'P 63 c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x,-y,1/2+z'
  'x,x-y,1/2+z'
  '-x+y,-x,z'
  'y,x,z'
  'y,-x+y,1/2+z'
  '-x+y,y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni1   0.00000   0.00000   0.94750   1.00000   0.01250
Ni2   0.33333   0.66667   0.09980   1.00000   0.01200
Ni3   0.24350   0.00000   0.12180   1.00000   0.01260
Ni4   0.63040   0.00000   0.21420   1.00000   0.01220
Ni5   0.31180   0.00000   0.32130   1.00000   0.01190
Ni6   0.61230   0.00000   0.43960   0.75000   0.01250
As1   0.00000   0.00000   0.25010   0.94000   0.01140
Sb1   0.00000   0.00000   0.25010   0.06000   0.01140
As2   0.33333   0.66667   0.29770   1.00000   0.01380
As3   0.66930   0.00000   0.02340   0.95000   0.01330
Fe3   0.66930   0.00000   0.02340   0.05000   0.01330
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
Ni1 0.01400 0.01400 0.01000 0.00680 0.00000 0.00000
Ni2 0.01220 0.01220 0.01200 0.00610 0.00000 0.00000
Ni3 0.01210 0.01300 0.01300 0.00640 0.00090 0.00000
Ni4 0.01080 0.01300 0.01300 0.00650 0.00040 0.00000
Ni5 0.01230 0.01250 0.01100 0.00620 0.00000 0.00000
Ni6 0.01100 0.01600 0.01200 0.00790 0.00140 0.00000
As1 0.01200 0.01200 0.01090 0.00580 0.00000 0.00000
Sb1 0.01200 0.01200 0.01090 0.00580 0.00000 0.00000
As2 0.01370 0.01400 0.01380 0.00690 0.00000 0.00000
As3 0.01340 0.01470 0.01230 0.00730 0.00040 0.00000
Fe3 0.01340 0.01470 0.01230 0.00730 0.00040 0.00000