data_NbCuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   35.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuP2
_chemical_formula_sum   'Nb1 Cu1 P2'
_cell_volume   60.96
_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  Nb1  1  0.77  0.0  0.34  1.0
  Cu  Cu0  1  0.0  0.0  0.24  1.0
  P  P2  1  0.0  0.0  0.3  1.0
  P  P3  1  0.77  0.0  0.51  1.0

data_NbCuP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.55
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   107.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuP2
_chemical_formula_sum   'Nb1 Cu1 P2'
_cell_volume   60.96
_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  0.66  0.77  0.66  1.0
  Cu  Cu1  1  0.76  0.0  0.76  1.0
  P  P2  1  0.49  0.77  0.49  1.0
  P  P3  1  0.7  0.0  0.7  1.0

Nb Cu P P
Nb Cu P P 0 2 + o o 0 1 + o o 0 3 o o o 1 2 o o o 