data_NiAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   3.36
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Se
_chemical_formula_sum   'Ni1 As2 Se1'
_cell_volume   70.24
_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  Ni2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.36  0.68  0.29  1.0
  As  As1  1  0.36  0.68  0.41  1.0
  Se  Se3  1  0.0  0.0  0.85  1.0

data_NiAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   3.36
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Se
_chemical_formula_sum   'Ni1 As2 Se1'
_cell_volume   70.24
_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
  As  As1  1  0.36  0.68  0.29  1.0
  As  As2  1  0.36  0.68  0.41  1.0
  Se  Se3  1  0.0  0.0  0.85  1.0

Ni As As Se
Ni As As Se 0 3 o o - 1 2 o o o 