data_LiZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   2.64
_cell_angle_alpha   100.34
_cell_angle_beta   100.34
_cell_angle_gamma   119.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrMn2
_chemical_formula_sum   'Li1 Zr1 Mn2'
_cell_volume   55.58
_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
  Zr  Zr3  1  0.57  0.0  0.0  1.0
  Mn  Mn1  1  0.81  0.19  0.23  1.0
  Mn  Mn2  1  0.81  0.81  0.23  1.0

data_LiZrMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.87
_cell_length_c   5.08
_cell_angle_alpha   115.8
_cell_angle_beta   100.34
_cell_angle_gamma   99.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrMn2
_chemical_formula_sum   'Li1 Zr1 Mn2'
_cell_volume   55.58
_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
  Zr  Zr1  1  0.0  0.0  0.57  1.0
  Mn  Mn2  1  0.04  0.81  0.62  1.0
  Mn  Mn3  1  0.43  0.19  0.01  1.0

Li Zr Mn Mn