data_CuNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   3.49
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiAs2
_chemical_formula_sum   'Cu1 Ni1 As2'
_cell_volume   58.97
_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
  Cu  Cu2  1  0.72  0.0  0.88  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.27  0.75  0.36  1.0
  As  As1  1  0.1  0.75  0.4  1.0

data_CuNiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.49
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiAs2
_chemical_formula_sum   'Cu1 Ni1 As2'
_cell_volume   58.97
_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
  Cu  Cu0  1  0.72  0.0  0.88  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.1  0.75  0.4  1.0
  As  As3  1  0.27  0.75  0.36  1.0

Cu Ni As As
Cu Ni As As 0 1 + o + 2 3 o o o 