data_MgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64
_cell_length_b   8.26
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs
_chemical_formula_sum   'Mg12 As12'
_cell_volume   507.73
_cell_formula_units_Z   12
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  Mg12  1  0.54  0.16  0.78  1.0
  Mg  Mg13  1  0.1  0.1  0.33  1.0
  Mg  Mg14  1  0.1  0.03  0.78  1.0
  Mg  Mg15  1  0.54  0.23  0.33  1.0
  Mg  Mg16  1  0.09  0.34  0.78  1.0
  Mg  Mg17  1  0.55  0.93  0.33  1.0
  Mg  Mg18  1  0.55  0.2  0.78  1.0
  Mg  Mg19  1  0.09  0.06  0.33  1.0
  Mg  Mg20  1  0.52  0.2  0.0  1.0
  Mg  Mg21  1  0.12  0.07  0.56  1.0
  Mg  Mg22  1  0.12  0.07  0.0  1.0
  Mg  Mg23  1  0.52  0.2  0.56  1.0
  As  As0  1  0.33  0.58  0.78  1.0
  As  As1  1  0.32  0.68  0.33  1.0
  As  As2  1  0.32  0.72  0.78  1.0
  As  As3  1  0.33  0.55  0.33  1.0
  As  As4  1  0.88  0.74  0.78  1.0
  As  As5  1  0.76  0.52  0.33  1.0
  As  As6  1  0.76  0.61  0.78  1.0
  As  As7  1  0.88  0.65  0.33  1.0
  As  As8  1  0.98  0.2  0.0  1.0
  As  As9  1  0.66  0.07  0.56  1.0
  As  As10  1  0.66  0.07  0.0  1.0
  As  As11  1  0.98  0.2  0.56  1.0

data_MgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.11
_cell_length_b   8.26
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs
_chemical_formula_sum   'Mg12 As12'
_cell_volume   507.73
_cell_formula_units_Z   12
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  0.93  0.88  1.0
  Mg  Mg1  1  0.0  0.8  0.48  1.0
  Mg  Mg2  1  0.22  0.66  0.91  1.0
  Mg  Mg3  1  0.22  0.8  0.45  1.0
  Mg  Mg4  1  0.22  0.84  0.46  1.0
  Mg  Mg5  1  0.22  0.97  0.9  1.0
  Mg  Mg6  1  0.44  0.8  0.48  1.0
  Mg  Mg7  1  0.44  0.93  0.88  1.0
  Mg  Mg8  1  0.67  0.07  0.45  1.0
  Mg  Mg9  1  0.67  0.77  0.46  1.0
  Mg  Mg10  1  0.67  0.9  0.9  1.0
  Mg  Mg11  1  0.67  0.94  0.91  1.0
  As  As12  1  0.0  0.8  0.02  1.0
  As  As13  1  0.0  0.93  0.34  1.0
  As  As14  1  0.22  0.26  0.12  1.0
  As  As15  1  0.22  0.28  0.68  1.0
  As  As16  1  0.22  0.39  0.24  1.0
  As  As17  1  0.22  0.42  0.67  1.0
  As  As18  1  0.44  0.8  0.02  1.0
  As  As19  1  0.44  0.93  0.34  1.0
  As  As20  1  0.67  0.32  0.68  1.0
  As  As21  1  0.67  0.35  0.12  1.0
  As  As22  1  0.67  0.45  0.67  1.0
  As  As23  1  0.67  0.48  0.24  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg As As As As As As As As As As As As