data_Li2MgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.35
_cell_angle_alpha   97.01
_cell_angle_beta   97.01
_cell_angle_gamma   38.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgAs
_chemical_formula_sum   'Li2 Mg1 As1'
_cell_volume   71.61
_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  0.0  0.78  1.0
  Li  Li2  1  0.49  0.0  0.53  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.05  0.0  0.65  1.0

data_Li2MgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.65
_cell_length_c   5.35
_cell_angle_alpha   97.01
_cell_angle_beta   90.0
_cell_angle_gamma   109.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgAs
_chemical_formula_sum   'Li2 Mg1 As1'
_cell_volume   71.61
_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  0.4  0.22  1.0
  Li  Li1  1  0.0  0.51  0.47  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.95  0.35  1.0

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