data_NiSbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.51
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSbAs2
_chemical_formula_sum   'Ni1 Sb1 As2'
_cell_volume   80.65
_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  0.81  0.0  0.06  1.0
  Sb  Sb3  1  0.54  0.75  0.04  1.0
  As  As0  1  0.62  0.0  0.38  1.0
  As  As1  1  0.93  0.75  0.69  1.0

data_NiSbAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.79
_cell_length_c   6.34
_cell_angle_alpha   106.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSbAs2
_chemical_formula_sum   'Ni1 Sb1 As2'
_cell_volume   80.65
_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  0.19  0.94  1.0
  Sb  Sb1  1  0.25  0.46  0.96  1.0
  As  As2  1  0.0  0.38  0.62  1.0
  As  As3  1  0.25  0.07  0.31  1.0

Ni Sb As As
Ni Sb As As 0 1 o - o 0 2 o o o 0 3 o - - 1 2 o + o 1 3 - o - 2 3 o - o 