data_[Ta2Ni6As8]
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 [Cm]
_cell_length_a [11.9448]
_cell_length_b [3.5312]
_cell_length_c [20.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaNi3As4]
_chemical_formula_sum '[Ta2 Ni6 As8]'
_cell_volume [846.6670]
_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
[
  Ta  Ta0  2  0.1332  0.5000  0.5575  1
  Ni  Ni1  2  0.1146  0.0000  0.4555  1
  Ni  Ni2  2  0.2981  0.0000  0.5332  1
  Ni  Ni3  2  0.4759  0.5000  0.5536  1
  As  As4  2  0.0847  0.5000  0.3680  1
  As  As5  2  0.2576  0.5000  0.4434  1
  As  As6  2  0.3202  0.5000  0.6207  1
  As  As7  2  0.4676  0.0000  0.4680  1
]