data_[Zr8In4Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8796]
_cell_length_b [13.1710]
_cell_length_c [13.8106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr2InSe4]
_chemical_formula_sum '[Zr8 In4 Se16]'
_cell_volume [705.6890]
_cell_formula_units_Z [4]
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  8  0.0000  0.1354  0.0626  1.0
  In  In1  4  0.0000  0.4089  0.2500  1.0
  Se  Se2  8  0.0000  0.2287  0.6132  1.0
  Se  Se3  4  0.0000  0.0791  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]