data_[Nb4Ni2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [5.1585]
_cell_length_b [3.6408]
_cell_length_c [7.1340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb2NiAs]
_chemical_formula_sum '[Nb4 Ni2 As2]'
_cell_volume [126.1435]
_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
[
  Nb  Nb0  2  0.1892  0.7500  0.4280  1.0
  Nb  Nb1  2  0.1943  0.7500  0.9205  1.0
  Ni  Ni2  2  0.3486  0.2500  0.7137  1.0
  As  As3  2  0.3542  0.2500  0.2164  1.0
]