data_9001702
_publ_section_title
;
 Crystal structure and twinning of Sb2AsS2, the synthetic analogue of
 paakkonenite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1054
_journal_page_last               1058
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'As S2 Sb2'
_chemical_name_mineral           Paakkonenite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.25
_cell_angle_gamma                90
_cell_length_a                   10.75
_cell_length_b                   3.959
_cell_length_c                   12.49
_cell_volume                     480.777
_exptl_crystal_density_diffrn    5.285
_[local]_cod_chemical_formula_sum_orig 'Sb2 As S2'
_cod_database_code               9001702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
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
Sb1 0.03300 0.01500 0.03000 0.00000 0.01700 0.00000
Sb2 0.02700 0.02700 0.05800 0.00000 0.02200 0.00000
As 0.02500 0.01500 0.01100 0.00000 0.00500 0.00000
S1 0.03000 0.02000 0.00500 0.00000 0.01000 0.00000
S2 0.03100 0.02000 0.05700 0.00000 0.02900 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sb1 -0.04520 0.00000 0.17550
Sb2 0.31190 0.50000 0.39790
As -0.10580 0.50000 0.01560
S1 0.21140 0.00000 0.23760
S2 0.09370 0.50000 0.40840
