data_MgAlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.26
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlAs2
_chemical_formula_sum   'Mg1 Al1 As2'
_cell_volume   78.94
_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
  Mg  Mg3  1  0.0  0.0  0.44  1.0
  Al  Al0  1  0.59  0.13  0.66  1.0
  As  As1  1  0.0  0.0  0.35  1.0
  As  As2  1  0.59  0.13  0.12  1.0

data_MgAlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.26
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlAs2
_chemical_formula_sum   'Mg1 Al1 As2'
_cell_volume   78.94
_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
  Mg  Mg0  1  0.0  0.0  0.44  1.0
  Al  Al1  1  0.59  0.13  0.66  1.0
  As  As2  1  0.0  0.0  0.35  1.0
  As  As3  1  0.59  0.13  0.12  1.0

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