data_MgNbV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   4.45
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   102.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbV2
_chemical_formula_sum   'Mg1 Nb1 V2'
_cell_volume   64.99
_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  0.81  0.0  0.64  1.0
  Nb  Nb1  1  0.68  0.23  0.2  1.0
  V  V2  1  0.6  0.0  0.06  1.0
  V  V3  1  0.8  0.23  0.2  1.0

data_MgNbV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.45
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   102.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbV2
_chemical_formula_sum   'Mg1 Nb1 V2'
_cell_volume   64.99
_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  0.81  0.0  0.64  1.0
  Nb  Nb1  1  0.68  0.23  0.2  1.0
  V  V2  1  0.6  0.0  0.06  1.0
  V  V3  1  0.8  0.23  0.2  1.0

Mg Nb V V
Mg Nb V V 0 3 o o o 0 2 o o o 0 2 o o + 0 2 + o + 0 1 o o o 0 0 + o o 1 3 o o o 1 2 o o o 2 3 o o o 