data_Ba2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   7.24
_cell_angle_alpha   146.36
_cell_angle_beta   141.48
_cell_angle_gamma   52.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiAs
_chemical_formula_sum   'Ba2 Ni1 As1'
_cell_volume   130.29
_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  0.87  1.0
  Ba  Ba2  1  0.1  0.0  0.33  1.0
  Ni  Ni3  1  0.0  0.0  0.65  1.0
  As  As0  1  0.0  0.39  0.18  1.0

data_Ba2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.78
_cell_length_c   7.24
_cell_angle_alpha   109.26
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiAs
_chemical_formula_sum   'Ba2 Ni1 As1'
_cell_volume   130.29
_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  0.13  0.13  0.13  1.0
  Ba  Ba1  1  0.77  0.67  0.77  1.0
  Ni  Ni2  1  0.35  0.35  0.35  1.0
  As  As3  1  0.82  0.21  0.21  1.0

Ba Ba Ni As