data_[Zr2In1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3111]
_cell_length_b [3.6345]
_cell_length_c [7.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr2InS4]
_chemical_formula_sum '[Zr2 In1 S4]'
_cell_volume [181.3307]
_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  0.0000  0.0000  0.0000  1
  Zr  Zr1  1  0.5000  0.5000  0.0000  1
  In  In2  1  0.0000  0.0000  0.5000  1
  S  S3  2  0.1756  0.5000  0.1941  1
  S  S4  2  0.3242  0.0000  0.8079  1
]