data_LaY2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   147.83
_cell_angle_beta   130.52
_cell_angle_gamma   60.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Ni
_chemical_formula_sum   'La1 Y2 Ni1'
_cell_volume   112.76
_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
  La  La0  1  0.0  0.0  0.67  1.0
  Y  Y2  1  0.81  0.0  0.16  1.0
  Y  Y3  1  0.0  0.74  0.5  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_LaY2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.48
_cell_length_c   6.55
_cell_angle_alpha   114.74
_cell_angle_beta   106.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Ni
_chemical_formula_sum   'La1 Y2 Ni1'
_cell_volume   112.76
_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
  La  La0  1  0.33  0.33  0.33  1.0
  Y  Y1  1  0.5  0.24  0.24  1.0
  Y  Y2  1  0.65  0.84  0.65  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

La Y Y Ni
La Y Y Ni 0 2 o - o 0 3 o o + 1 3 + o o 2 3 o + + 