data_Al2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   22.18
_cell_angle_beta   22.18
_cell_angle_gamma   22.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiP
_chemical_formula_sum   'Al2 Ni1 P1'
_cell_volume   55.81
_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
  Al  Al0  1  0.0  0.0  0.85  1.0
  Al  Al1  1  0.0  0.0  0.5  1.0
  Ni  Ni2  1  0.0  0.0  0.18  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Al2NiP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   2.94
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   102.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2NiP
_chemical_formula_sum   'Al4 Ni2 P2'
_cell_volume   111.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.0  0.0  0.15  1.0
  Al  Al1  2  0.0  0.0  0.5  1.0
  Ni  Ni2  2  0.0  0.0  0.82  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Al Al Ni P
Al Al Ni P 0 3 o o + 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 2 3 o o o 