data_Ba2MnV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   6.11
_cell_angle_alpha   100.82
_cell_angle_beta   100.82
_cell_angle_gamma   37.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnV
_chemical_formula_sum   'Ba2 Mn1 V1'
_cell_volume   107.68
_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  0.45  0.0  0.53  1.0
  Ba  Ba1  1  0.63  0.0  0.46  1.0
  Mn  Mn2  1  0.54  0.0  0.99  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_Ba2MnV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.44
_cell_length_c   6.11
_cell_angle_alpha   100.82
_cell_angle_beta   90.0
_cell_angle_gamma   108.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnV
_chemical_formula_sum   'Ba2 Mn1 V1'
_cell_volume   107.68
_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  0.37  0.54  1.0
  Ba  Ba1  1  0.0  0.55  0.47  1.0
  Mn  Mn2  1  0.0  0.46  0.01  1.0
  V  V3  1  0.0  0.0  0.0  1.0

Ba Ba Mn V
Ba Ba Mn V 0 1 o o o 0 2 o o o 1 2 o o - 2 3 o o + 2 3 + o + 