data_[Zr2As3S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7807]
_cell_length_b [3.7807]
_cell_length_c [8.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zr2As3S]
_chemical_formula_sum '[Zr2 As3 S1]'
_cell_volume [114.7228]
_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  0.2702  1.0
  Zr  Zr1  1  0.5000  0.5000  0.7286  1.0
  As  As2  2  0.0000  0.5000  0.9986  1.0
  As  As3  1  0.5000  0.5000  0.3789  1.0
  S  S4  1  0.0000  0.0000  0.6251  1.0
]