data_LaMn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.29
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Ni
_chemical_formula_sum   'La1 Mn2 Ni1'
_cell_volume   74.31
_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  0.78  1.0
  Mn  Mn1  1  0.56  0.14  0.3  1.0
  Mn  Mn2  1  0.56  0.14  0.25  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_LaMn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.29
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Ni
_chemical_formula_sum   'La1 Mn2 Ni1'
_cell_volume   74.31
_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  0.78  1.0
  Mn  Mn1  1  0.56  0.14  0.25  1.0
  Mn  Mn2  1  0.56  0.14  0.3  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

La Mn Mn Ni
La Mn Mn Ni 0 3 o o + 1 2 o o o 