data_[Ti2Ni6As6]
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 [Cm]
_cell_length_a [4.9793]
_cell_length_b [8.4785]
_cell_length_c [18.3237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti(NiAs)3]
_chemical_formula_sum '[Ti2 Ni6 As6]'
_cell_volume [773.5790]
_cell_formula_units_Z [2]
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  0.1581  0.0000  0.4909  1
  Ni  Ni1  4  0.3893  0.2542  0.4347  1
  Ni  Ni2  2  0.1452  0.5000  0.4369  1
  As  As3  4  0.1054  0.3335  0.5433  1
  As  As4  2  0.4518  0.5000  0.6161  1
]