data_CaLaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   120.42
_cell_angle_beta   119.45
_cell_angle_gamma   90.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaNi2
_chemical_formula_sum   'Ca1 La1 Ni2'
_cell_volume   84.57
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.0  0.48  1.0
  Ni  Ni2  1  0.45  0.0  0.8  1.0
  Ni  Ni3  1  0.0  0.48  0.68  1.0

data_CaLaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.55
_cell_angle_beta   60.21
_cell_angle_gamma   60.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaNi2
_chemical_formula_sum   'Ca1 La1 Ni2'
_cell_volume   84.57
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.48  0.0  0.52  1.0
  Ni  Ni2  1  0.35  0.45  0.2  1.0
  Ni  Ni3  1  0.68  0.0  0.8  1.0

Ca La Ni Ni
Ca La Ni Ni 0 2 - o - 0 3 o - - 0 1 o o - 0 1 o o o 1 3 o o o 1 2 o o o 