data_In2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.53
_cell_angle_alpha   105.64
_cell_angle_beta   105.64
_cell_angle_gamma   56.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2NiAs
_chemical_formula_sum   'In2 Ni1 As1'
_cell_volume   83.35
_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
  In  In1  1  0.27  0.0  0.84  1.0
  In  In2  1  0.77  0.0  0.38  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.52  0.0  0.11  1.0

data_In2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.0
_cell_length_c   6.53
_cell_angle_alpha   105.64
_cell_angle_beta   90.0
_cell_angle_gamma   118.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2NiAs
_chemical_formula_sum   'In2 Ni1 As1'
_cell_volume   83.35
_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
  In  In0  1  0.0  0.23  0.62  1.0
  In  In1  1  0.0  0.73  0.16  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.48  0.89  1.0

In In Ni As