data_NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   14.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs
_chemical_formula_sum   'Ni6 As6'
_cell_volume   185.63
_cell_formula_units_Z   6
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  Ni6  1  0.0  0.0  0.07  1.0
  Ni  Ni7  1  0.0  0.0  0.56  1.0
  Ni  Ni8  1  0.0  0.21  0.18  1.0
  Ni  Ni9  1  0.0  0.21  0.06  1.0
  Ni  Ni10  1  0.91  0.1  0.57  1.0
  Ni  Ni11  1  0.91  0.1  0.45  1.0
  As  As0  1  0.0  0.0  0.48  1.0
  As  As1  1  0.0  0.0  0.14  1.0
  As  As2  1  0.0  0.21  0.35  1.0
  As  As3  1  0.0  0.21  0.64  1.0
  As  As4  1  0.91  0.1  0.99  1.0
  As  As5  1  0.91  0.1  0.28  1.0

data_NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   14.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs
_chemical_formula_sum   'Ni6 As6'
_cell_volume   185.63
_cell_formula_units_Z   6
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  0.07  1.0
  Ni  Ni1  1  0.0  0.0  0.56  1.0
  Ni  Ni2  1  0.0  0.21  0.06  1.0
  Ni  Ni3  1  0.0  0.21  0.18  1.0
  Ni  Ni4  1  0.91  0.1  0.45  1.0
  Ni  Ni5  1  0.91  0.1  0.57  1.0
  As  As6  1  0.0  0.0  0.14  1.0
  As  As7  1  0.0  0.0  0.48  1.0
  As  As8  1  0.0  0.21  0.35  1.0
  As  As9  1  0.0  0.21  0.64  1.0
  As  As10  1  0.91  0.1  0.28  1.0
  As  As11  1  0.91  0.1  0.99  1.0

Ni Ni Ni Ni Ni Ni As As As As As As
Ni Ni Ni Ni Ni Ni As As As As As As 0 3 o o o 0 7 o o o 0 10 - o - 1 4 - o o 2 7 o o o 3 10 - o - 4 9 + o o 5 6 + o o 8 11 - o o 