data_MgAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   16.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs4
_chemical_formula_sum   'Mg4 As16'
_cell_volume   482.42
_cell_formula_units_Z   4
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  0.4  0.4  0.05  1.0
  Mg  Mg1  1  0.81  0.66  0.07  1.0
  Mg  Mg2  1  0.66  0.81  0.02  1.0
  Mg  Mg3  1  0.08  0.08  0.0  1.0
  As  As4  1  0.19  0.61  0.09  1.0
  As  As5  1  0.93  0.13  0.09  1.0
  As  As6  1  0.34  0.54  0.06  1.0
  As  As7  1  0.13  0.93  0.01  1.0
  As  As8  1  0.7  0.37  0.26  1.0
  As  As9  1  0.37  0.96  0.29  1.0
  As  As10  1  0.1  0.51  0.34  1.0
  As  As11  1  0.96  0.37  0.81  1.0
  As  As12  1  0.51  0.1  0.76  1.0
  As  As13  1  0.78  0.11  0.31  1.0
  As  As14  1  0.37  0.7  0.84  1.0
  As  As15  1  0.11  0.78  0.79  1.0
  As  As16  1  0.28  0.87  0.04  1.0
  As  As17  1  0.61  0.19  0.01  1.0
  As  As18  1  0.87  0.28  0.06  1.0
  As  As19  1  0.54  0.34  0.04  1.0

data_MgAs4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   16.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAs4
_chemical_formula_sum   'Mg4 As16'
_cell_volume   482.42
_cell_formula_units_Z   4
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  0.08  0.08  0.0  1.0
  Mg  Mg1  1  0.4  0.4  0.05  1.0
  Mg  Mg2  1  0.66  0.81  0.02  1.0
  Mg  Mg3  1  0.81  0.66  0.07  1.0
  As  As4  1  0.1  0.51  0.34  1.0
  As  As5  1  0.11  0.78  0.79  1.0
  As  As6  1  0.13  0.93  0.01  1.0
  As  As7  1  0.19  0.61  0.09  1.0
  As  As8  1  0.28  0.87  0.04  1.0
  As  As9  1  0.34  0.54  0.06  1.0
  As  As10  1  0.37  0.7  0.84  1.0
  As  As11  1  0.37  0.96  0.29  1.0
  As  As12  1  0.51  0.1  0.76  1.0
  As  As13  1  0.54  0.34  0.04  1.0
  As  As14  1  0.61  0.19  0.01  1.0
  As  As15  1  0.7  0.37  0.26  1.0
  As  As16  1  0.78  0.11  0.31  1.0
  As  As17  1  0.87  0.28  0.06  1.0
  As  As18  1  0.93  0.13  0.09  1.0
  As  As19  1  0.96  0.37  0.81  1.0

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