data_NiAsO3
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NiAsO3
_chemical_formula_sum   'Ni1 As1 O3'
_cell_volume   54.24
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.5  0.53  1.0
  As  As1  1  0.0  0.0  0.17  1.0
  O  O2  2  0.0  0.5  0.46  1.0
  O  O3  1  0.5  0.5  0.02  1.0

Ni As O O O
data_NiAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsO3
_chemical_formula_sum   'Ni1 As1 O3'
_cell_volume   54.24
_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  Ni1  1  0.53  0.5  0.5  1.0
  As  As0  1  0.17  0.0  0.0  1.0
  O  O2  1  0.46  0.0  0.5  1.0
  O  O3  1  0.46  0.5  0.0  1.0
  O  O4  1  0.02  0.5  0.5  1.0
