data_[Nd3Zr3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9365]
_cell_length_b [3.9365]
_cell_length_c [21.2000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdZrSe2]
_chemical_formula_sum '[Nd3 Zr3 Se6]'
_cell_volume [284.5011]
_cell_formula_units_Z [3]
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
[
  Nd  Nd0  3  0.0000  0.0000  0.5038  1
  Zr  Zr1  3  0.0000  0.0000  0.3298  1
  Se  Se2  3  0.0000  0.0000  0.7418  1
  Se  Se3  3  0.0000  0.0000  0.9246  1
]