data_[Zr2In2Cu2S6]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5484]
_cell_length_b [3.7340]
_cell_length_c [9.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrInCuS3]
_chemical_formula_sum '[Zr2 In2 Cu2 S6]'
_cell_volume [269.5431]
_cell_formula_units_Z [2]
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  2  0.3162  0.2500  0.8365  1
  In  In1  2  0.2146  0.7500  0.2487  1
  Cu  Cu2  2  0.0830  0.7500  0.6030  1
  S  S3  2  0.1205  0.7500  0.8697  1
  S  S4  2  0.2146  0.2500  0.5376  1
  S  S5  2  0.4651  0.2500  0.1518  1
]