data_global
_chemical_name_mineral '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
 Sample: 1
 Note: anisoU's from ICSD
;
_database_code_amcsd 0009899
_chemical_compound_source 'Villamanin, Leon, Spain'
_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
_exptl_crystal_density_diffrn      4.494
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_space_group_symop_operation_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_U_iso_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
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
CuM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
NiM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
CoM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
FeM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
CuM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
NiM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
CoM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
FeM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
S1 0.00700 0.01400 0.01900 0.00500 -0.00300 0.00400
S2 0.00800 0.00900 0.02100 -0.00300 0.00700 0.00300