data_[Ni6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [19.0502]
_cell_length_b [2.7160]
_cell_length_c [19.0502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NiAs]
_chemical_formula_sum '[Ni6 As6]'
_cell_volume [853.6189]
_cell_formula_units_Z [6]
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  2  0.0585  0.5000  0.4783  1
  Ni  Ni1  2  0.0961  0.5000  0.6269  1
  Ni  Ni2  2  0.1813  0.0000  0.5818  1
  As  As3  2  0.0011  0.0000  0.6408  1
  As  As4  2  0.1870  0.5000  0.4848  1
  As  As5  2  0.2094  0.0000  0.7156  1
]