data_MgScP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScP2
_chemical_formula_sum   'Mg1 Sc1 P2'
_cell_volume   78.4
_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  Mg0  1  0.0  0.0  0.02  1.0
  Sc  Sc3  1  0.07  0.0  0.75  1.0
  P  P1  1  0.07  0.0  0.29  1.0
  P  P2  1  0.0  0.0  0.45  1.0

data_MgScP2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgScP2
_chemical_formula_sum   'Mg1 Sc1 P2'
_cell_volume   78.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.02  1.0
  Sc  Sc1  1  0.07  0.0  0.75  1.0
  P  P2  1  0.0  0.0  0.45  1.0
  P  P3  1  0.07  0.0  0.29  1.0

Mg Sc P P