data_MgSc2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.23
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2V
_chemical_formula_sum   'Mg1 Sc2 V1'
_cell_volume   82.26
_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  0.62  1.0
  Sc  Sc1  1  0.55  0.11  0.04  1.0
  Sc  Sc2  1  0.0  0.0  0.75  1.0
  V  V3  1  0.55  0.11  0.01  1.0

data_MgSc2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.23
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2V
_chemical_formula_sum   'Mg1 Sc2 V1'
_cell_volume   82.26
_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  0.62  1.0
  Sc  Sc1  1  0.0  0.0  0.75  1.0
  Sc  Sc2  1  0.55  0.11  0.04  1.0
  V  V3  1  0.55  0.11  0.01  1.0

Mg Sc Sc V
Mg Sc Sc V 0 2 o o o 1 3 o o o 