data_NiAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuSe2
_chemical_formula_sum   'Ni1 Au1 Se2'
_cell_volume   73.93
_cell_formula_units_Z   1
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  Ni1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.73  0.0  0.73  1.0
  Se  Se3  1  0.73  0.0  0.58  1.0

data_NiAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAuSe2
_chemical_formula_sum   'Ni1 Au1 Se2'
_cell_volume   73.93
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.73  0.0  0.58  1.0
  Se  Se3  1  0.73  0.0  0.73  1.0

Ni Au Se Se
Ni Au Se Se 0 2 - o - 0 2 o o - 0 0 o + o 0 0 + o o 0 1 o o - 1 3 - o o 1 2 - o o 