data_[Zr2Ta4In4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3352]
_cell_length_b [11.0835]
_cell_length_c [8.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTa2(InSe3)2]
_chemical_formula_sum '[Zr2 Ta4 In4 Se12]'
_cell_volume [569.2712]
_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  0.0000  0.0000  0.5000  1.0
  Ta  Ta1  4  0.0000  0.3685  0.5000  1.0
  In  In2  4  0.0000  0.1807  0.0000  1.0
  Se  Se3  8  0.2231  0.1790  0.6850  1.0
  Se  Se4  4  0.2350  0.5000  0.7264  1.0
]