data_NaLi2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   136.12
_cell_angle_beta   136.12
_cell_angle_gamma   63.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Ca
_chemical_formula_sum   'Na1 Li2 Ca1'
_cell_volume   119.57
_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
  Na  Na3  1  0.0  0.0  0.36  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.36  0.0  0.68  1.0
  Ca  Ca0  1  0.0  0.36  0.68  1.0

data_NaLi2Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.32
_cell_angle_alpha   111.94
_cell_angle_beta   111.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Ca
_chemical_formula_sum   'Na1 Li2 Ca1'
_cell_volume   119.57
_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
  Na  Na0  1  0.64  0.0  0.64  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.32  0.0  0.68  1.0
  Ca  Ca3  1  0.68  0.36  0.68  1.0

Na Li Li Ca
Na Li Li Ca 0 3 o o o 0 2 o o o 0 1 o o o 