data_Cr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   11.08
_cell_angle_alpha   91.23
_cell_angle_beta   91.23
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5S8
_chemical_formula_sum   'Cr10 S16'
_cell_volume   437.81
_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
  Cr  Cr0  1  0.01  0.0  0.01  1.0
  Cr  Cr1  1  0.66  0.0  0.59  1.0
  Cr  Cr2  1  0.38  0.0  0.93  1.0
  Cr  Cr3  1  0.94  0.0  0.19  1.0
  Cr  Cr4  1  0.89  0.0  0.61  1.0
  Cr  Cr5  1  0.52  0.0  0.38  1.0
  Cr  Cr6  1  0.64  0.42  0.77  1.0
  Cr  Cr7  1  0.64  0.58  0.77  1.0
  Cr  Cr8  1  0.66  0.56  0.32  1.0
  Cr  Cr9  1  0.66  0.44  0.32  1.0
  S  S10  1  0.5  0.0  0.53  1.0
  S  S11  1  0.81  0.0  0.85  1.0
  S  S12  1  0.49  0.0  0.22  1.0
  S  S13  1  0.85  0.0  0.99  1.0
  S  S14  1  0.52  0.0  0.08  1.0
  S  S15  1  0.62  0.0  0.71  1.0
  S  S16  1  0.79  0.0  0.32  1.0
  S  S17  1  0.66  0.65  0.13  1.0
  S  S18  1  0.66  0.35  0.13  1.0
  S  S19  1  0.64  0.32  0.95  1.0
  S  S20  1  0.64  0.68  0.95  1.0
  S  S21  1  0.54  0.73  0.69  1.0
  S  S22  1  0.54  0.27  0.69  1.0
  S  S23  1  0.81  0.25  0.4  1.0
  S  S24  1  0.81  0.75  0.4  1.0
  S  S25  1  0.83  0.0  0.55  1.0

data_Cr5S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   11.08
_cell_angle_alpha   88.77
_cell_angle_beta   88.77
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5S8
_chemical_formula_sum   'Cr10 S16'
_cell_volume   437.81
_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
  Cr  Cr0  1  0.06  0.0  0.19  1.0
  Cr  Cr1  1  0.11  0.0  0.61  1.0
  Cr  Cr2  1  0.34  0.44  0.32  1.0
  Cr  Cr3  1  0.34  0.56  0.32  1.0
  Cr  Cr4  1  0.34  0.0  0.59  1.0
  Cr  Cr5  1  0.36  0.42  0.77  1.0
  Cr  Cr6  1  0.36  0.58  0.77  1.0
  Cr  Cr7  1  0.48  0.0  0.38  1.0
  Cr  Cr8  1  0.62  0.0  0.93  1.0
  Cr  Cr9  1  0.99  0.0  0.01  1.0
  S  S10  1  0.15  0.0  0.99  1.0
  S  S11  1  0.17  0.0  0.55  1.0
  S  S12  1  0.19  0.0  0.85  1.0
  S  S13  1  0.19  0.25  0.4  1.0
  S  S14  1  0.19  0.75  0.4  1.0
  S  S15  1  0.21  0.0  0.32  1.0
  S  S16  1  0.34  0.35  0.13  1.0
  S  S17  1  0.34  0.65  0.13  1.0
  S  S18  1  0.36  0.32  0.95  1.0
  S  S19  1  0.36  0.68  0.95  1.0
  S  S20  1  0.38  0.0  0.71  1.0
  S  S21  1  0.46  0.27  0.69  1.0
  S  S22  1  0.46  0.73  0.69  1.0
  S  S23  1  0.48  0.0  0.08  1.0
  S  S24  1  0.5  0.0  0.53  1.0
  S  S25  1  0.51  0.0  0.22  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr S S S S S S S S S S S S S S S S