data_global
_chemical_name_mineral 'Clerite'
loop_
_publ_author_name
'Bente K'
'Edenharter A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 185 
_journal_year 1989
_journal_page_first 31
_journal_page_last 33
_publ_section_title
;
 Rontgenographische strukturanalyse von MnSb2S4 und strukturverfeinerung
 von berthierit, FeSb2S4
;
_database_code_amcsd 0010988
_chemical_formula_sum 'Mn Sb2 S4'
_cell_length_a 11.459
_cell_length_b 14.351
_cell_length_c 3.823
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 628.685
_exptl_crystal_density_diffrn      4.508
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn   0.31600   0.33300   0.25000
Sb1   0.14390   0.05900   0.25000
Sb2   0.04110   0.38590   0.75000
S1   0.19000   0.26660   0.75000
S2   0.42170   0.17770   0.25000
S3   0.22270   0.49450   0.25000
S4   0.45480   0.40480   0.75000
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
Mn 0.01597 0.01461 0.01614 0.00083 0.00000 0.00000
Sb1 0.02062 0.01669 0.01725 0.00083 0.00000 0.00000
Sb2 0.01597 0.01669 0.01333 0.00017 0.00000 0.00000
S1 0.01397 0.01565 0.01829 0.00167 0.00000 0.00000
S2 0.01463 0.01878 0.01251 0.00167 0.00000 0.00000
S3 0.01397 0.01356 0.01207 0.00083 0.00000 0.00000
S4 0.00998 0.01356 0.01281 0.00083 0.00000 0.00000