data_Li2CaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   5.02
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaZr
_chemical_formula_sum   'Li2 Ca1 Zr1'
_cell_volume   97.21
_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  0.6  0.51  0.04  1.0
  Li  Li2  1  0.45  0.0  0.67  1.0
  Ca  Ca0  1  0.46  0.0  0.8  1.0
  Zr  Zr3  1  0.96  0.51  0.8  1.0

data_Li2CaZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.02
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaZr
_chemical_formula_sum   'Li2 Ca1 Zr1'
_cell_volume   97.21
_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  0.45  0.0  0.67  1.0
  Li  Li1  1  0.6  0.51  0.04  1.0
  Ca  Ca2  1  0.46  0.0  0.8  1.0
  Zr  Zr3  1  0.96  0.51  0.8  1.0

Li Li Ca Zr