data_MgScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   145.22
_cell_angle_beta   145.22
_cell_angle_gamma   50.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScAs
_chemical_formula_sum   'Mg1 Sc1 As1'
_cell_volume   64.74
_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  0.71  1.0
  Sc  Sc2  1  0.0  0.0  0.74  1.0
  As  As0  1  0.0  0.0  0.15  1.0

data_MgScAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   115.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgScAs
_chemical_formula_sum   'Mg2 Sc2 As2'
_cell_volume   129.49
_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  0.21  0.5  0.71  1.0
  Sc  Sc1  2  0.24  0.5  0.74  1.0
  As  As2  2  0.15  0.0  0.15  1.0

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