[CIF]
data_Ca2Sb2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.19136124
_cell_length_b   5.74832500
_cell_length_c   11.45822213
_cell_angle_alpha   90.00000000
_cell_angle_beta   110.98590767
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sb2S5
_chemical_formula_sum   'Ca8 Sb8 S20'
_cell_volume   934.21743660
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  6.70030068  1.53288283  8.89845856  1
  Ca  Ca1  1  2.33561797  4.40704533  7.14881376  1
  Ca  Ca2  1  4.38743217  4.21544217  1.79972299  1
  Ca  Ca3  1  8.75211488  1.34127967  3.54936779  1
  Ca  Ca4  1  0.36016333  4.16767358  3.28045829  1
  Ca  Ca5  1  12.77938371  1.29351108  2.06863248  1
  Ca  Ca6  1  10.72756952  1.58065142  7.41772325  1
  Ca  Ca7  1  -1.69165087  4.45481392  8.62954907  1
  Sb  Sb8  1  1.95034346  0.88862207  10.12518694  1
  Sb  Sb9  1  7.08557519  3.76278457  5.92208538  1
  Sb  Sb10  1  9.13738938  4.85970293  0.57299460  1
  Sb  Sb11  1  4.00215766  1.98554043  4.77609617  1
  Sb  Sb12  1  -0.46585093  1.36392232  6.14536712  1
  Sb  Sb13  1  9.50176958  4.23808482  9.90190519  1
  Sb  Sb14  1  11.55358377  4.38440268  4.55281442  1
  Sb  Sb15  1  1.58596327  1.51024018  0.79627635  1
  S  S16  1  1.83274461  1.52582389  7.04495581  1
  S  S17  1  7.20317403  4.39998639  9.00231650  1
  S  S18  1  9.25498823  4.22250111  3.65322573  1
  S  S19  1  3.88455881  1.34833861  1.69586504  1
  S  S20  1  9.51646532  1.74870370  10.01836560  1
  S  S21  1  -0.48054667  4.62286620  6.02890672  1
  S  S22  1  1.57126752  3.99962130  0.67981595  1
  S  S23  1  11.56827952  1.12545880  4.66927483  1
  S  S24  1  8.11165882  1.57597228  6.37044616  1
  S  S25  1  0.92425982  4.45013478  9.67682615  1
  S  S26  1  2.97607402  4.17235272  4.32773538  1
  S  S27  1  10.16347302  1.29819022  1.02135539  1
  S  S28  1  4.12229881  0.05837424  9.06459062  1
  S  S29  1  4.91361984  2.93253674  6.98268170  1
  S  S30  1  6.96543403  5.68995076  1.63359093  1
  S  S31  1  6.17411301  2.81578826  3.71549985  1
  S  S32  1  10.75338683  4.44167324  7.74233817  1
  S  S33  1  -1.71746819  1.56751074  8.30493414  1
  S  S34  1  0.33434601  1.30665176  2.95584337  1
  S  S35  1  12.80520103  4.18081426  2.39324740  1
[/CIF]
