data_LiMg2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   4.28
_cell_angle_alpha   108.25
_cell_angle_beta   108.25
_cell_angle_gamma   28.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2P
_chemical_formula_sum   'Li1 Mg2 P1'
_cell_volume   79.44
_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  0.25  0.0  0.74  1.0
  Mg  Mg2  1  0.71  0.0  0.31  1.0
  P  P3  1  0.48  0.0  0.03  1.0

data_LiMg2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.28
_cell_length_c   6.37
_cell_angle_alpha   108.25
_cell_angle_beta   104.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2P
_chemical_formula_sum   'Li1 Mg2 P1'
_cell_volume   79.44
_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  0.31  0.71  1.0
  Mg  Mg2  1  0.0  0.74  0.25  1.0
  P  P3  1  0.0  0.03  0.48  1.0

Li Mg Mg P
Li Mg Mg P 0 2 - o o 0 1 o o - 1 3 o o + 2 3 o o o 