data_NbCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   137.21
_cell_angle_beta   124.43
_cell_angle_gamma   72.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuAs2
_chemical_formula_sum   'Nb1 Cu1 As2'
_cell_volume   63.73
_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  Nb3  1  0.0  0.0  0.93  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.78  0.0  0.84  1.0
  As  As1  1  0.0  0.27  0.1  1.0

data_NbCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.55
_cell_length_c   4.88
_cell_angle_alpha   117.78
_cell_angle_beta   111.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuAs2
_chemical_formula_sum   'Nb1 Cu1 As2'
_cell_volume   63.73
_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  0.0  0.93  0.93  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.84  0.06  1.0
  As  As3  1  0.73  0.82  0.82  1.0

Nb Cu As As