data_LiMg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.96
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2As
_chemical_formula_sum   'Li1 Mg2 As1'
_cell_volume   77.13
_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  0.0  0.0  0.37  1.0
  Mg  Mg2  1  0.64  0.98  0.86  1.0
  Mg  Mg3  1  0.0  0.0  0.63  1.0
  As  As0  1  0.64  0.98  1.0  1.0

data_LiMg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.96
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2As
_chemical_formula_sum   'Li1 Mg2 As1'
_cell_volume   77.13
_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  0.37  1.0
  Mg  Mg1  1  0.0  0.0  0.63  1.0
  Mg  Mg2  1  0.64  0.98  0.86  1.0
  As  As3  1  0.64  0.98  1.0  1.0

Li Mg Mg As
Li Mg Mg As 0 2 o o o 1 3 o o o 1 2 + + o 