data_NaLiCa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.39
_cell_angle_alpha   104.31
_cell_angle_beta   104.31
_cell_angle_gamma   35.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiCa2
_chemical_formula_sum   'Na1 Li1 Ca2'
_cell_volume   147.13
_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  0.3  0.0  0.08  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.94  0.0  0.69  1.0
  Ca  Ca1  1  0.66  0.0  0.48  1.0

data_NaLiCa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   6.39
_cell_length_c   6.43
_cell_angle_alpha   104.31
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiCa2
_chemical_formula_sum   'Na1 Li1 Ca2'
_cell_volume   147.13
_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  0.0  0.08  0.3  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.48  0.66  1.0
  Ca  Ca3  1  0.0  0.69  0.94  1.0

Na Li Ca Ca