data_[Ga1Ni3As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9542]
_cell_length_b [3.9542]
_cell_length_c [4.8816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [GaNi3As]
_chemical_formula_sum '[Ga1 Ni3 As1]'
_cell_volume [66.1012]
_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
[
  Ga  Ga0  1  0.3333  0.6667  0.5000  1.0
  Ni  Ni1  2  0.0000  0.0000  0.2448  1.0
  Ni  Ni2  1  0.6667  0.3333  0.5000  1.0
  As  As3  1  0.6667  0.3333  0.0000  1.0
]