data_LiCa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   8.94
_cell_angle_alpha   100.55
_cell_angle_beta   100.55
_cell_angle_gamma   57.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ni
_chemical_formula_sum   'Li1 Ca2 Ni1'
_cell_volume   115.81
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.8  0.0  0.76  1.0
  Ca  Ca1  1  0.28  0.0  0.99  1.0
  Ni  Ni3  1  0.54  0.0  0.37  1.0

data_LiCa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.96
_cell_length_c   8.94
_cell_angle_alpha   100.55
_cell_angle_beta   90.0
_cell_angle_gamma   118.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ni
_chemical_formula_sum   'Li1 Ca2 Ni1'
_cell_volume   115.81
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.2  0.24  1.0
  Ca  Ca2  1  0.0  0.72  0.01  1.0
  Ni  Ni3  1  0.0  0.46  0.63  1.0

Li Ca Ca Ni
Li Ca Ca Ni 0 2 o o - 0 1 - o - 0 3 o o o 0 3 - o o 1 2 + o o 1 3 o o o 2 3 o o + 3 3 o + o 3 3 + - o 3 3 + o o 