#------------------------------------------------------------------------------
#$Date: 2018-01-30 15:30:45 +0100 (mar 30 de ene de 2018) $
#$Revision: 205898 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101636
loop_
_publ_author_name
'Marcos, C.'
'Paniagua, A.'
'Moreiras, D. B.'
'García-Granda, S.'
'Díaz, M. R.'
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1107/S0108768196002996
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cu S2'
_chemical_formula_weight         127.224
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.010(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.709(2)
_cell_length_b                   5.707(2)
_cell_length_c                   5.708(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      26
_cell_volume                     186.00(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4290
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        0.94-1.02
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Greyish purple'
_exptl_crystal_density_diffrn    4.54
_exptl_crystal_description       Regular
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.67
_refine_diff_density_min         -2.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.6521
_refine_ls_number_parameters     51
_refine_ls_number_reflns         539
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[σ²(Fₒ) + 0.01Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          539
_reflns_number_total             1611
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1045.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~) + 0.01F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F~o~) +
0.01F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Cu1 S2'
_cod_database_code               2101636
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .7591(9) .100 .4940(10) .0078(5)
Cu(2) 1.2513(9) .107(2) -.0020(10) .0090(4)
S(1) .8550(10) .004(2) .101(2) 0.013(2)
S(2) 1.150(2) .003(3) .602(2) 0.013(2)
S(3) .6470(10) .212(2) .8940(10) .006(2)
S(4) .3570(10) .211(3) .3950(10) .008(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(2) Cu(1) S(1) 88.6(4) yes
S(3) Cu(1) S(1) 177.4(6) yes
S(3) Cu(1) S(2) 93.7(4) yes
S(4) Cu(1) S(1) 93.2(4) yes
S(4) Cu(1) S(2) 177.9(6) yes
S(4) Cu(1) S(3) 84.5(3) yes
S(2) Cu(2) S(1) 86.7(4) yes
S(3) Cu(2) S(1) 179.8(2) yes
S(3) Cu(2) S(2) 93.2(3) yes
S(4) Cu(2) S(1) 93.7(4) yes
S(4) Cu(2) S(2) 179.5(5) yes
S(4) Cu(2) S(3) 86.4(3) yes
S(3) S(1) Cu(1) 106.2(3) yes
S(3) S(1) Cu(2) 105.2(4) yes
S(4) S(2) Cu(1) 104.9(4) yes
S(4) S(2) Cu(2) 105.0(3) yes
Cu(2) S(1) Cu(1) 113.1(5) yes
Cu(2) S(2) Cu(1) 114.3(5) yes
Cu(2) S(3) Cu(1) 114.1(4) yes
Cu(2) S(4) Cu(1) 112.8(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) S(1) 2.370(10) yes
Cu(1) S(2) 2.380(10) yes
Cu(1) S(3) 2.460(10) yes
Cu(1) S(4) 2.450(10) yes
Cu(2) S(1) 2.410(10) yes
Cu(2) S(2) 2.410(10) yes
Cu(2) S(3) 2.410(8) yes
Cu(2) S(4) 2.420(10) yes
S(1) S(3) 2.050(4) yes
S(2) S(4) 2.051(4) yes
