data_[Ni2Ag1As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0694]
_cell_length_b [3.0694]
_cell_length_c [6.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ni2AgAs]
_chemical_formula_sum '[Ni2 Ag1 As1]'
_cell_volume [58.1921]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0013  1
  Ni  Ni1  1  0.5000  0.5000  0.2105  1
  Ag  Ag2  1  0.0000  0.0000  0.4697  1
  As  As3  1  0.5000  0.5000  0.8185  1
]