data_[Zr1Te1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6139]
_cell_length_b [3.7567]
_cell_length_c [6.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrTeS4]
_chemical_formula_sum '[Zr1 Te1 S4]'
_cell_volume [165.3182]
_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
[
  Zr  Zr0  1  0.5000  0.5000  0.0000  1.0
  Te  Te1  1  0.0000  0.0000  0.0000  1.0
  S  S2  2  0.1747  0.5000  0.7775  1.0
  S  S3  2  0.3391  0.0000  0.2163  1.0
]