data_[Ta6Ni1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0200]
_cell_length_b [7.0200]
_cell_length_c [3.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ta6NiAs2]
_chemical_formula_sum '[Ta6 Ni1 As2]'
_cell_volume [150.0020]
_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
[
  Ta  Ta0  3  0.0000  0.2485  0.0000  1.0
  Ta  Ta1  3  0.0000  0.5922  0.5000  1.0
  Ni  Ni2  1  0.0000  0.0000  0.5000  1.0
  As  As3  2  0.3333  0.6667  0.0000  1.0
]