data_Li2CaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.67
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   93.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaZn
_chemical_formula_sum   'Li2 Ca1 Zn1'
_cell_volume   88.93
_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  Li1  1  0.01  0.83  0.4  1.0
  Li  Li2  1  0.65  0.0  0.85  1.0
  Ca  Ca0  1  0.47  0.0  0.02  1.0
  Zn  Zn3  1  0.28  0.83  0.14  1.0

data_Li2CaZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.67
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   93.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaZn
_chemical_formula_sum   'Li2 Ca1 Zn1'
_cell_volume   88.93
_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  0.01  0.83  0.4  1.0
  Li  Li1  1  0.65  0.0  0.85  1.0
  Ca  Ca2  1  0.47  0.0  0.02  1.0
  Zn  Zn3  1  0.28  0.83  0.14  1.0

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