data_[Ni4As4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0888]
_cell_length_b [5.8600]
_cell_length_c [6.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiAsSe]
_chemical_formula_sum '[Ni4 As4 Se4]'
_cell_volume [210.3248]
_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
[
  Ni  Ni0  4  0.2518  0.0034  0.7478  1.0
  As  As1  4  0.3616  0.1290  0.1389  1.0
  Se  Se2  4  0.1494  0.6254  0.8495  1.0
]