data_global
_chemical_name_mineral 'Laphamite'
loop_
_publ_author_name
'Bindi L'
'Bonazzi P'
'Spry P G'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 269
_journal_page_last 274
_publ_section_title
;
 Effects of sulfur-for-selenium substitution on the structure of laphamite, As2(Se,S)3
 Sample: LAP1
;
_database_code_amcsd 0006181
_chemical_compound_source 'Western Middle Anthracite field, Northumberland County, Pennsylvania'
_chemical_formula_sum 'As2.08 Se2.28 S.64'
_cell_length_a 11.891
_cell_length_b 9.742
_cell_length_c 4.274
_cell_angle_alpha 90
_cell_angle_beta 90.03
_cell_angle_gamma 90
_cell_volume 495.109
_exptl_crystal_density_diffrn      4.781
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-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
As1   0.26670   0.19510   0.87750   1.00000   0.02600
As2   0.48950   0.32390   0.37350   1.00000   0.02450
SeX1   0.40320   0.11920   0.52090   0.62000   0.02960
SX1   0.40320   0.11920   0.52090   0.36000   0.02960
AsX1   0.40320   0.11920   0.52090   0.02000   0.02960
SeX2   0.34720   0.40920   0.02100   0.78000   0.02760
SX2   0.34720   0.40920   0.02100   0.19000   0.02760
AsX2   0.34720   0.40920   0.02100   0.03000   0.02760
SeX3   0.12320   0.30000   0.55010   0.88000   0.02560
SX3   0.12320   0.30000   0.55010   0.09000   0.02560
AsX3   0.12320   0.30000   0.55010   0.03000   0.02560
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
As1 0.01810 0.03610 0.02370 -0.00160 -0.00250 0.00350
As2 0.01690 0.03450 0.02210 -0.00080 -0.00010 -0.00090
SeX1 0.02080 0.03800 0.03000 0.00060 -0.00030 0.00010
SX1 0.02080 0.03800 0.03000 0.00060 -0.00030 0.00010
AsX1 0.02080 0.03800 0.03000 0.00060 -0.00030 0.00010
SeX2 0.02080 0.03600 0.02610 0.00180 -0.00330 0.00130
SX2 0.02080 0.03600 0.02610 0.00180 -0.00330 0.00130
AsX2 0.02080 0.03600 0.02610 0.00180 -0.00330 0.00130
SeX3 0.01560 0.03900 0.02250 0.00100 -0.00320 0.00070
SX3 0.01560 0.03900 0.02250 0.00100 -0.00320 0.00070
AsX3 0.01560 0.03900 0.02250 0.00100 -0.00320 0.00070