data_CaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49
_cell_length_b   9.49
_cell_length_c   9.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS2
_chemical_formula_sum   'Ca8 S16'
_cell_volume   604.22
_cell_formula_units_Z   8
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  0.32  0.32  1.0
  Ca  Ca1  1  0.81  0.81  0.81  1.0
  Ca  Ca2  1  0.32  0.81  0.32  1.0
  Ca  Ca3  1  0.32  0.32  0.81  1.0
  Ca  Ca4  1  0.96  0.46  0.46  1.0
  Ca  Ca5  1  0.96  0.96  0.96  1.0
  Ca  Ca6  1  0.46  0.96  0.46  1.0
  Ca  Ca7  1  0.46  0.46  0.96  1.0
  S  S8  1  0.03  0.03  0.68  1.0
  S  S9  1  0.03  0.68  0.03  1.0
  S  S10  1  0.68  0.68  0.68  1.0
  S  S11  1  0.68  0.03  0.03  1.0
  S  S12  1  0.19  0.71  0.71  1.0
  S  S13  1  0.71  0.71  0.23  1.0
  S  S14  1  0.71  0.23  0.71  1.0
  S  S15  1  0.71  0.19  0.71  1.0
  S  S16  1  0.71  0.71  0.19  1.0
  S  S17  1  0.23  0.71  0.71  1.0
  S  S18  1  0.58  0.35  0.35  1.0
  S  S19  1  0.35  0.35  0.13  1.0
  S  S20  1  0.35  0.13  0.35  1.0
  S  S21  1  0.35  0.58  0.35  1.0
  S  S22  1  0.35  0.35  0.58  1.0
  S  S23  1  0.13  0.35  0.35  1.0

data_CaS2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.49
_cell_length_b   9.49
_cell_length_c   23.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaS2
_chemical_formula_sum   'Ca24 S48'
_cell_volume   1812.65
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.0  0.5  0.18  1.0
  Ca  Ca1  9  0.17  0.34  0.37  1.0
  Ca  Ca2  3  0.0  0.0  0.04  1.0
  Ca  Ca3  3  0.0  0.0  0.19  1.0
  S  S4  9  0.01  0.51  0.8  1.0
  S  S5  9  0.08  0.15  0.57  1.0
  S  S6  9  0.15  0.08  0.72  1.0
  S  S7  9  0.17  0.34  0.12  1.0
  S  S8  9  0.22  0.43  0.75  1.0
  S  S9  3  0.0  0.0  0.32  1.0

Ca Ca Ca Ca Ca Ca Ca Ca S S S S S S S S S S S S S S S S