data_Nb2CoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   30.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoS4
_chemical_formula_sum   'Nb2 Co1 S4'
_cell_volume   289.32
_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
  Nb  Nb0  1  0.67  0.33  0.38  1.0
  Nb  Nb1  1  0.33  0.67  0.62  1.0
  Co  Co2  1  0.0  0.0  0.5  1.0
  S  S3  1  0.67  0.33  0.46  1.0
  S  S4  1  0.33  0.67  0.33  1.0
  S  S5  1  0.33  0.67  0.54  1.0
  S  S6  1  0.67  0.33  0.67  1.0

Nb Nb Co S S S S 0 4 o o o 0 4 o - o 0 4 + o o 0 3 o o o 1 6 - o o 1 6 o + o 1 6 o o o 1 5 o o o 2 5 - - o 2 5 o o o 2 5 o - o 2 3 - o o 2 3 - - o 2 3 o o o 
data_Nb2CoS4
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   30.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   Nb2CoS4
_chemical_formula_sum   'Nb2 Co1 S4'
_cell_volume   289.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Nb  Nb0  2  0.33  0.67  0.62  1.0
  Co  Co1  1  0.0  0.0  0.5  1.0
  S  S2  2  0.33  0.67  0.33  1.0
  S  S3  2  0.33  0.67  0.54  1.0

Nb Nb Co S S S S