data_Mg4As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   93.86
_cell_angle_beta   93.86
_cell_angle_gamma   149.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4As5
_chemical_formula_sum   'Mg4 As5'
_cell_volume   181.92
_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  Mg5  1  0.0  0.84  0.0  1.0
  Mg  Mg6  1  0.0  0.02  0.0  1.0
  Mg  Mg7  1  0.02  0.0  0.0  1.0
  Mg  Mg8  1  0.84  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.23  0.77  0.87  1.0
  As  As2  1  0.77  0.23  0.87  1.0
  As  As3  1  0.16  0.16  0.0  1.0
  As  As4  1  0.77  0.77  0.87  1.0

data_Mg4As5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.74
_cell_length_b   13.94
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg4As5
_chemical_formula_sum   'Mg8 As10'
_cell_volume   363.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.08  0.08  -0.0  1.0
  Mg  Mg1  4  0.49  0.49  -0.0  1.0
  As  As2  4  0.0  0.23  0.13  1.0
  As  As3  2  0.0  0.0  0.0  1.0
  As  As4  2  0.23  0.0  0.13  1.0
  As  As5  2  0.34  0.5  -0.0  1.0

Mg Mg Mg Mg As As As As As