data_[Nb1Cu2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.3222]
_cell_length_b [4.9054]
_cell_length_c [17.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nb(CuAs)2]
_chemical_formula_sum '[Nb1 Cu2 As2]'
_cell_volume [368.4725]
_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
[
  Nb  Nb0  1  0.5000  0.5000  0.4832  1
  Cu  Cu1  2  0.0000  0.2484  0.5361  1
  As  As2  1  0.0000  0.5000  0.4039  1
  As  As3  1  0.5000  0.0000  0.5407  1
]