data_MgSc2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   142.68
_cell_angle_beta   128.18
_cell_angle_gamma   65.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2P
_chemical_formula_sum   'Mg1 Sc2 P1'
_cell_volume   83.07
_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  0.0  1.0
  Sc  Sc2  1  0.8  0.0  0.83  1.0
  Sc  Sc3  1  0.0  0.45  0.89  1.0
  P  P1  1  0.0  0.0  0.72  1.0

data_MgSc2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.9
_cell_length_c   5.61
_cell_angle_alpha   115.91
_cell_angle_beta   108.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2P
_chemical_formula_sum   'Mg1 Sc2 P1'
_cell_volume   83.07
_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  0.0  1.0
  Sc  Sc1  1  0.11  0.57  0.57  1.0
  Sc  Sc2  1  0.97  0.17  0.97  1.0
  P  P3  1  0.28  0.28  0.28  1.0

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