data_Ni2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.74
_cell_angle_alpha   109.48
_cell_angle_beta   109.48
_cell_angle_gamma   56.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BiAs
_chemical_formula_sum   'Ni2 Bi1 As1'
_cell_volume   68.84
_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  0.64  0.0  0.73  1.0
  Ni  Ni3  1  0.1  0.0  0.58  1.0
  Bi  Bi1  1  0.37  0.0  0.65  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ni2BiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.93
_cell_length_c   5.74
_cell_angle_alpha   109.48
_cell_angle_beta   90.0
_cell_angle_gamma   118.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BiAs
_chemical_formula_sum   'Ni2 Bi1 As1'
_cell_volume   68.84
_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  0.36  0.27  1.0
  Ni  Ni1  1  0.0  0.9  0.42  1.0
  Bi  Bi2  1  0.0  0.63  0.35  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ni Ni Bi As