data_Ba2MgV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.06
_cell_angle_alpha   110.01
_cell_angle_beta   110.01
_cell_angle_gamma   31.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgV
_chemical_formula_sum   'Ba2 Mg1 V1'
_cell_volume   136.1
_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
  Ba  Ba0  1  0.3  0.0  0.34  1.0
  Ba  Ba1  1  0.48  0.0  0.01  1.0
  Mg  Mg2  1  0.87  0.0  0.74  1.0
  V  V3  1  0.73  0.0  0.4  1.0

data_Ba2MgV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   6.06
_cell_length_c   6.79
_cell_angle_alpha   110.01
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgV
_chemical_formula_sum   'Ba2 Mg1 V1'
_cell_volume   136.1
_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
  Ba  Ba0  1  0.0  0.01  0.48  1.0
  Ba  Ba1  1  0.0  0.34  0.3  1.0
  Mg  Mg2  1  0.0  0.74  0.87  1.0
  V  V3  1  0.0  0.4  0.73  1.0

Ba Ba Mg V
Ba Ba Mg V 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 