data_CuNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.96
_cell_angle_alpha   107.89
_cell_angle_beta   107.89
_cell_angle_gamma   42.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiAs2
_chemical_formula_sum   'Cu1 Ni1 As2'
_cell_volume   65.81
_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  0.81  0.0  0.92  1.0
  Ni  Ni3  1  0.6  0.0  0.11  1.0
  As  As0  1  0.33  0.0  0.04  1.0
  As  As1  1  0.98  0.0  0.99  1.0

data_CuNiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.16
_cell_length_c   5.96
_cell_angle_alpha   107.89
_cell_angle_beta   90.0
_cell_angle_gamma   111.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiAs2
_chemical_formula_sum   'Cu1 Ni1 As2'
_cell_volume   65.81
_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  0.0  0.19  0.08  1.0
  Ni  Ni1  1  0.0  0.4  0.89  1.0
  As  As2  1  0.0  0.02  0.01  1.0
  As  As3  1  0.0  0.67  0.96  1.0

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