data_global
_amcsd_formula_title 'Cu4Sn7S16'
loop_
_publ_author_name
'Chen X'
'Wada H'
'Sato A'
'Mieno M'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 139 
_journal_year 1998
_journal_page_first 144
_journal_page_last 151
_publ_section_title
;
 Synthesis, electrical conductivity, and crystal structure of Cu4Sn7S16 and
 structure refinement of Cu2SnS3
;
_database_code_amcsd 0013951
_chemical_formula_sum 'Cu4 Sn7 S16'
_cell_length_a 7.372
_cell_length_b 7.372
_cell_length_c 36.0100
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1694.823
_exptl_crystal_density_diffrn      4.698
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1   0.00000   0.00000   0.18840   0.50000
Cu2   0.00000   0.00000   0.29450   1.00000
Cu3   0.00000   0.00000   0.00000   1.00000
Sn1   0.50170   0.49830   0.25130   1.00000
Sn2   0.00000   0.00000   0.50000   1.00000
S1   0.49370   0.50630   0.12440   1.00000
S2   0.50740   0.49260   0.37600   1.00000
S3   0.00000   0.00000   0.12390   1.00000
S4   0.00000   0.00000   0.37560   1.00000
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
Cu1 0.01700 0.01700 0.01400 0.00900 0.00000 0.00000
Cu2 0.01300 0.01300 0.09000 0.00600 0.00000 0.00000
Cu3 0.07400 0.07400 0.01400 0.03700 0.00000 0.00000
Sn1 0.01100 0.01100 0.01300 0.00600 -0.00100 0.00100
Sn2 0.01300 0.01300 0.00800 0.00700 0.00000 0.00000
S1 0.01000 0.01000 0.00900 0.00600 0.00000 0.00000
S2 0.01000 0.01000 0.01200 0.00500 -0.00100 0.00100
S3 0.01100 0.01100 0.00900 0.00600 0.00000 0.00000
S4 0.01000 0.01000 0.01000 0.00500 0.00000 0.00000