data_[Ti6Ni6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2737]
_cell_length_b [3.7137]
_cell_length_c [10.7802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiNiAs]
_chemical_formula_sum '[Ti6 Ni6 As6]'
_cell_volume [251.1327]
_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
[
  Ti  Ti0  2  0.0314  0.7500  0.7088  1
  Ti  Ti1  2  0.3407  0.2500  0.0795  1
  Ti  Ti2  2  0.4719  0.2500  0.3849  1
  Ni  Ni3  2  0.0053  0.7500  0.0865  1
  Ni  Ni4  2  0.1479  0.7500  0.4562  1
  Ni  Ni5  2  0.3713  0.2500  0.7972  1
  As  As6  2  0.2359  0.2500  0.5847  1
  As  As7  2  0.2441  0.7500  0.9128  1
  As  As8  2  0.2653  0.7500  0.2488  1
]