data_MgZrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   147.22
_cell_angle_beta   131.38
_cell_angle_gamma   59.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSc2
_chemical_formula_sum   'Mg1 Zr1 Sc2'
_cell_volume   93.32
_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  0.98  1.0
  Zr  Zr3  1  0.0  0.53  0.2  1.0
  Sc  Sc1  1  0.0  0.53  0.09  1.0
  Sc  Sc2  1  0.0  0.0  0.7  1.0

data_MgZrSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.06
_cell_length_c   6.14
_cell_angle_alpha   114.31
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSc2
_chemical_formula_sum   'Mg1 Zr1 Sc2'
_cell_volume   93.32
_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  0.98  0.98  1.0
  Zr  Zr1  1  0.47  0.67  0.67  1.0
  Sc  Sc2  1  0.0  0.7  0.7  1.0
  Sc  Sc3  1  0.47  0.56  0.56  1.0

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