data_NiTeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   119.55
_cell_angle_beta   119.55
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTeAs2
_chemical_formula_sum   'Ni1 Te1 As2'
_cell_volume   75.59
_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
  Te  Te3  1  0.38  0.0  0.66  1.0
  As  As0  1  0.0  0.0  0.33  1.0
  As  As1  1  0.0  0.38  0.66  1.0

data_NiTeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   90.78
_cell_angle_beta   119.55
_cell_angle_gamma   119.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTeAs2
_chemical_formula_sum   'Ni1 Te1 As2'
_cell_volume   75.59
_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
  Te  Te1  1  0.66  0.28  0.66  1.0
  As  As2  1  0.33  0.33  0.33  1.0
  As  As3  1  0.66  0.66  0.28  1.0

Ni Te As As
Ni Te As As 0 2 o o o 1 2 o o o 2 3 o o o 