data_9007694
_chemical_name 'Villamaninite'
loop_
_publ_author_name
'Marcos C'
'Paniagua A'
'Moreiras D B'
'Garcia-Granda S'
'Diaz M R'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 52
_journal_year 1996
_journal_page_first 899
_journal_page_last 904
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
 Locality: Villamanin, Leon, Spain
 Sample: 1
 Note: anisoU's from ICSD
;
_chemical_formula_sum '(Cu.68 Ni.15 Co.06 Fe.11) S2'
_cell_length_a 5.709
_cell_length_b 5.707
_cell_length_c 5.708
_cell_angle_alpha 90
_cell_angle_beta 90.01
_cell_angle_gamma 90
_cell_volume 185.974
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
CuM1   0.75910   0.10000   0.49400   0.68000   0.00780
NiM1   0.75910   0.10000   0.49400   0.15000   0.00780
CoM1   0.75910   0.10000   0.49400   0.06000   0.00780
FeM1   0.75910   0.10000   0.49400   0.11000   0.00780
CuM2   0.25130   0.10700  -0.00200   0.68000   0.00900
NiM2   0.25130   0.10700  -0.00200   0.15000   0.00900
CoM2   0.25130   0.10700  -0.00200   0.06000   0.00900
FeM2   0.25130   0.10700  -0.00200   0.11000   0.00900
S1   0.85500   0.00400   0.10100   1.00000   0.01300
S2   0.15000   0.00300   0.60200   1.00000   0.01300
S3   0.64700   0.21200   0.89400   1.00000   0.00600
S4   0.35700   0.21100   0.39500   1.00000   0.00800