data_LiMgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   135.92
_cell_angle_beta   135.92
_cell_angle_gamma   64.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgZr2
_chemical_formula_sum   'Li1 Mg1 Zr2'
_cell_volume   84.44
_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
  Mg  Mg1  1  0.0  0.0  0.76  1.0
  Zr  Zr2  1  0.0  0.11  0.38  1.0
  Zr  Zr3  1  0.11  0.0  0.38  1.0

data_LiMgZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   122.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMgZr2
_chemical_formula_sum   'Li2 Mg2 Zr4'
_cell_volume   168.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.76  1.0
  Zr  Zr2  4  0.45  0.45  0.27  1.0

Li Mg Zr Zr
Li Mg Zr Zr 0 1 o o - 2 3 o o o 