data_LaCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   45.12
_cell_angle_beta   45.12
_cell_angle_gamma   45.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCo2Ni
_chemical_formula_sum   'La1 Co2 Ni1'
_cell_volume   70.66
_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  La2  1  0.0  0.0  0.22  1.0
  Co  Co0  1  0.0  0.0  0.57  1.0
  Co  Co1  1  0.0  0.0  0.86  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_LaCo2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   4.12
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   116.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCo2Ni
_chemical_formula_sum   'La2 Co4 Ni2'
_cell_volume   141.32
_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
  La  La0  2  0.0  0.0  0.22  1.0
  Co  Co1  2  0.0  0.0  0.86  1.0
  Co  Co2  2  0.0  0.0  0.57  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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