data_[Ba4Te3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.8866]
_cell_length_b [9.8341]
_cell_length_c [6.9656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba4Te3S]
_chemical_formula_sum '[Ba4 Te3 S1]'
_cell_volume [334.7322]
_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
[
  Ba  Ba0  2  0.5000  0.2301  0.2498  1
  Ba  Ba1  1  0.0000  0.0000  0.7431  1
  Ba  Ba2  1  0.0000  0.5000  0.7500  1
  Te  Te3  2  0.5000  0.2453  0.7505  1
  Te  Te4  1  0.0000  0.5000  0.2501  1
  S  S5  1  0.0000  0.0000  0.2555  1
]