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: LAP2
;
_database_code_amcsd 0006182
_chemical_compound_source 'Western Middle Anthracite field, Northumberland County, Pennsylvania'
_chemical_formula_sum 'As2.04 Se2.25 S.71'
_cell_length_a 11.934
_cell_length_b 9.804
_cell_length_c 4.268
_cell_angle_alpha 90
_cell_angle_beta 90.32
_cell_angle_gamma 90
_cell_volume 499.352
_exptl_crystal_density_diffrn      4.699
_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   0.26596   0.19550   0.87990   1.00000   0.01830
As2   0.48961   0.32430   0.37640   1.00000   0.01820
SeX1   0.40305   0.11850   0.52250   0.60000   0.02010
SX1   0.40305   0.11850   0.52250   0.39000   0.02010
AsX1   0.40305   0.11850   0.52250   0.01000   0.02010
SeX2   0.34742   0.40970   0.02270   0.78000   0.02010
SX2   0.34742   0.40970   0.02270   0.21000   0.02010
AsX2   0.34742   0.40970   0.02270   0.01000   0.02010
SeX3   0.12264   0.29970   0.55150   0.87000   0.01920
SX3   0.12264   0.29970   0.55150   0.11000   0.01920
AsX3   0.12264   0.29970   0.55150   0.02000   0.01920
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 0.01500 0.02180 0.01800 -0.00130 -0.00100 0.00150
As2 0.01460 0.02150 0.01830 -0.00070 -0.00020 -0.00130
SeX1 0.01590 0.02240 0.02200 0.00110 0.00210 -0.00020
SX1 0.01590 0.02240 0.02200 0.00110 0.00210 -0.00020
AsX1 0.01590 0.02240 0.02200 0.00110 0.00210 -0.00020
SeX2 0.01880 0.01890 0.02250 0.00170 -0.00260 0.00070
SX2 0.01880 0.01890 0.02250 0.00170 -0.00260 0.00070
AsX2 0.01880 0.01890 0.02250 0.00170 -0.00260 0.00070
SeX3 0.01360 0.02530 0.01870 0.00010 0.00100 0.00110
SX3 0.01360 0.02530 0.01870 0.00010 0.00100 0.00110
AsX3 0.01360 0.02530 0.01870 0.00010 0.00100 0.00110