data_FeMo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.51
_cell_length_c   6.53
_cell_angle_alpha   97.39
_cell_angle_beta   91.3
_cell_angle_gamma   95.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo3S4
_chemical_formula_sum   'Fe2 Mo6 S8'
_cell_volume   272.08
_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
  Fe  Fe0  1  0.24  0.18  0.86  1.0
  Fe  Fe1  1  0.43  0.44  0.61  1.0
  Mo  Mo2  1  0.6  0.44  0.91  1.0
  Mo  Mo3  1  0.07  0.18  0.56  1.0
  Mo  Mo4  1  0.35  0.55  0.87  1.0
  Mo  Mo5  1  0.32  0.07  0.6  1.0
  Mo  Mo6  1  0.36  0.33  0.03  1.0
  Mo  Mo7  1  0.31  0.29  0.44  1.0
  S  S8  1  0.51  0.23  0.78  1.0
  S  S9  1  0.16  0.39  0.69  1.0
  S  S10  1  0.51  0.59  0.08  1.0
  S  S11  1  0.16  0.03  0.39  1.0
  S  S12  1  0.55  0.34  0.74  1.0
  S  S13  1  0.12  0.28  0.73  1.0
  S  S14  1  0.39  0.36  0.49  1.0
  S  S15  1  0.28  0.26  0.98  1.0

data_FeMo3S4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.49
_cell_length_b   6.51
_cell_length_c   6.53
_cell_angle_alpha   97.39
_cell_angle_beta   91.3
_cell_angle_gamma   95.92
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeMo3S4
_chemical_formula_sum   'Fe2 Mo6 S8'
_cell_volume   272.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Fe  Fe0  2  0.1  0.13  0.38  1.0
  Mo  Mo1  2  0.02  0.24  0.63  1.0
  Mo  Mo2  2  0.03  0.02  0.79  1.0
  Mo  Mo3  2  0.26  0.13  0.68  1.0
  S  S4  2  0.06  0.05  0.26  1.0
  S  S5  2  0.17  0.28  0.85  1.0
  S  S6  2  0.18  0.92  0.54  1.0
  S  S7  2  0.21  0.03  0.5  1.0

Fe Fe Mo Mo Mo Mo Mo Mo S S S S S S S S