data_Ca8S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.5
_cell_length_b   9.5
_cell_length_c   9.5
_cell_angle_alpha   92.46
_cell_angle_beta   92.46
_cell_angle_gamma   156.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8S
_chemical_formula_sum   'Ca8 S1'
_cell_volume   339.82
_cell_formula_units_Z   1
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  0.81  0.19  0.97  1.0
  Ca  Ca1  1  0.19  0.81  0.97  1.0
  Ca  Ca2  1  0.44  0.0  0.0  1.0
  Ca  Ca3  1  0.81  0.81  0.97  1.0
  Ca  Ca4  1  0.0  0.44  0.0  1.0
  Ca  Ca5  1  0.76  0.76  0.0  1.0
  Ca  Ca6  1  0.7  0.0  0.0  1.0
  Ca  Ca7  1  0.0  0.7  0.0  1.0
  S  S8  1  0.0  0.0  0.0  1.0

data_Ca8S
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   18.58
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   101.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca8S
_chemical_formula_sum   'Ca16 S2'
_cell_volume   679.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.15  0.15  -0.0  1.0
  Ca  Ca1  4  0.28  0.28  -0.0  1.0
  Ca  Ca2  4  0.47  0.31  0.97  1.0
  Ca  Ca3  2  0.16  0.0  0.97  1.0
  Ca  Ca4  2  0.24  0.0  -0.0  1.0
  S  S5  2  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Ca Ca Ca Ca S
Ca Ca Ca Ca Ca Ca Ca Ca S 0 4 + o + 0 6 o o + 1 7 o o + 1 2 o + + 3 5 o o + 3 8 + + + 