data_CaNi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   13.11
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2S5
_chemical_formula_sum   'Ca2 Ni4 S10'
_cell_volume   352.17
_cell_formula_units_Z   2
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  0.96  0.0  0.59  1.0
  Ca  Ca1  1  0.0  0.56  0.24  1.0
  Ni  Ni2  1  0.0  0.16  0.46  1.0
  Ni  Ni3  1  0.96  0.51  0.38  1.0
  Ni  Ni4  1  0.96  0.61  0.38  1.0
  Ni  Ni5  1  0.0  0.95  0.46  1.0
  S  S6  1  0.96  0.56  0.2  1.0
  S  S7  1  0.0  0.0  0.63  1.0
  S  S8  1  0.96  0.69  0.65  1.0
  S  S9  1  0.0  0.98  0.18  1.0
  S  S10  1  0.96  0.43  0.65  1.0
  S  S11  1  0.0  0.13  0.18  1.0
  S  S12  1  0.0  0.05  0.39  1.0
  S  S13  1  0.96  0.51  0.45  1.0
  S  S14  1  0.96  0.6  0.45  1.0
  S  S15  1  0.0  0.07  0.39  1.0

data_CaNi2S5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   6.84
_cell_length_c   13.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2S5
_chemical_formula_sum   'Ca2 Ni4 S10'
_cell_volume   352.17
_cell_formula_units_Z   2
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  -0.0  0.76  0.44  1.0
  Ca  Ca1  1  0.04  0.41  0.0  1.0
  Ni  Ni2  1  -0.0  0.54  0.84  1.0
  Ni  Ni3  1  -0.0  0.54  0.05  1.0
  Ni  Ni4  1  0.04  0.62  0.39  1.0
  Ni  Ni5  1  0.04  0.62  0.49  1.0
  S  S6  1  -0.0  0.61  0.95  1.0
  S  S7  1  -0.0  0.61  0.93  1.0
  S  S8  1  -0.0  0.82  0.87  1.0
  S  S9  1  -0.0  0.82  0.02  1.0
  S  S10  1  0.0  0.37  0.0  1.0
  S  S11  1  0.04  0.35  0.31  1.0
  S  S12  1  0.04  0.35  0.57  1.0
  S  S13  1  0.04  0.55  0.4  1.0
  S  S14  1  0.04  0.55  0.49  1.0
  S  S15  1  0.04  0.8  0.44  1.0

Ca Ca Ni Ni Ni Ni S S S S S S S S S S
Ca Ca Ni Ni Ni Ni S S S S S S S S S S 0 7 + o o 0 5 + - o 1 6 - o o 2 12 o o o 2 15 o o o 2 11 o o o 3 13 o o o 4 14 o o o 5 12 o + o 5 7 o + o 5 9 o o o 8 14 o o o 9 12 o + o 9 15 o + o 9 11 o + o 10 13 o o o 11 12 o o o 11 15 o o o 12 15 o o o 