data_[Ni2Sb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1449]
_cell_length_b [3.4835]
_cell_length_c [17.6651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiSbSe3]
_chemical_formula_sum '[Ni2 Sb2 Se6]'
_cell_volume [808.8873]
_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
[
  Ni  Ni0  2  0.1336  0.0000  0.4432  1
  Sb  Sb1  2  0.2147  0.5000  0.5921  1
  Se  Se2  2  0.0123  0.5000  0.5775  1
  Se  Se3  2  0.0163  0.5000  0.4412  1
  Se  Se4  2  0.2524  0.5000  0.4460  1
]