data_Nb2ZnP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   40.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ZnP
_chemical_formula_sum   'Nb2 Zn1 P1'
_cell_volume   62.05
_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  0.0  0.59  1.0
  Nb  Nb1  1  0.84  0.0  0.74  1.0
  Zn  Zn3  1  0.84  0.0  0.14  1.0
  P  P2  1  0.0  0.0  0.61  1.0

data_Nb2ZnP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.68
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   110.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ZnP
_chemical_formula_sum   'Nb2 Zn1 P1'
_cell_volume   62.05
_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  0.26  0.84  0.26  1.0
  Nb  Nb1  1  0.41  0.0  0.41  1.0
  Zn  Zn2  1  0.86  0.84  0.86  1.0
  P  P3  1  0.39  0.0  0.39  1.0

Nb Nb Zn P
Nb Nb Zn P 0 3 o o o 0 1 - o o 0 2 - o o 1 3 + o o 1 2 o o + 2 3 + o o 