data_Ba2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   42.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiAs
_chemical_formula_sum   'Ba2 Ni1 As1'
_cell_volume   126.01
_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
  Ba  Ba1  1  0.0  0.0  0.38  1.0
  Ba  Ba2  1  0.22  0.0  0.74  1.0
  Ni  Ni3  1  0.0  0.0  0.51  1.0
  As  As0  1  0.22  0.0  0.53  1.0

data_Ba2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.68
_cell_length_c   6.5
_cell_angle_alpha   111.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiAs
_chemical_formula_sum   'Ba2 Ni1 As1'
_cell_volume   126.01
_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
  Ba  Ba0  1  0.0  0.38  0.38  1.0
  Ba  Ba1  1  0.78  0.74  0.74  1.0
  Ni  Ni2  1  0.0  0.51  0.51  1.0
  As  As3  1  0.78  0.53  0.53  1.0

Ba Ba Ni As