data_[Ta1Mo1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6876]
_cell_length_b [3.2817]
_cell_length_c [6.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaMoS4]
_chemical_formula_sum '[Ta1 Mo1 S4]'
_cell_volume [123.6679]
_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
[
  Ta  Ta0  1  0.6638  0.5000  0.4999  1.0
  Mo  Mo1  1  0.1680  0.0000  0.5001  1.0
  S  S2  1  0.0835  0.5000  0.7323  1.0
  S  S3  1  0.4161  0.0000  0.2644  1.0
  S  S4  1  0.5774  0.0000  0.7357  1.0
  S  S5  1  0.9247  0.5000  0.2678  1.0
]