data_La2CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   8.12
_cell_angle_alpha   101.75
_cell_angle_beta   101.75
_cell_angle_gamma   55.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CrNi
_chemical_formula_sum   'La2 Cr1 Ni1'
_cell_volume   104.52
_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  La1  1  0.35  0.0  0.7  1.0
  La  La2  1  0.89  0.0  0.21  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.62  0.0  0.95  1.0

data_La2CrNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.01
_cell_length_c   8.12
_cell_angle_alpha   101.75
_cell_angle_beta   90.0
_cell_angle_gamma   117.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CrNi
_chemical_formula_sum   'La2 Cr1 Ni1'
_cell_volume   104.52
_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  0.11  0.79  1.0
  La  La1  1  0.0  0.65  0.3  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.38  0.05  1.0

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