data_Mg2ScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96
_cell_length_b   9.96
_cell_length_c   9.96
_cell_angle_alpha   18.59
_cell_angle_beta   18.59
_cell_angle_gamma   18.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScAs
_chemical_formula_sum   'Mg2 Sc1 As1'
_cell_volume   87.6
_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  Mg1  1  0.0  0.0  0.14  1.0
  Mg  Mg2  1  0.0  0.0  0.2  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.67  1.0

data_Mg2ScAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.22
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ScAs
_chemical_formula_sum   'Mg4 Sc2 As2'
_cell_volume   175.19
_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  2  0.0  0.0  0.8  1.0
  Mg  Mg1  2  0.0  0.0  0.86  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.33  1.0

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