data_Mn2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   107.58
_cell_angle_beta   107.58
_cell_angle_gamma   113.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2V
_chemical_formula_sum   'Mn4 V2'
_cell_volume   73.39
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.9  0.81  0.51  1.0
  Mn  Mn1  1  0.19  0.9  0.51  1.0
  Mn  Mn2  1  0.51  0.81  0.0  1.0
  Mn  Mn3  1  0.81  0.9  0.0  1.0
  V  V4  1  0.0  0.0  0.77  1.0
  V  V5  1  0.0  0.0  0.26  1.0

data_Mn2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   107.58
_cell_angle_beta   107.58
_cell_angle_gamma   113.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2V
_chemical_formula_sum   'Mn4 V2'
_cell_volume   73.39
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.19  0.1  0.0  1.0
  Mn  Mn1  1  0.32  0.62  0.51  1.0
  Mn  Mn2  1  0.49  0.19  0.0  1.0
  Mn  Mn3  1  0.62  0.71  0.51  1.0
  V  V4  1  0.26  0.26  0.26  1.0
  V  V5  1  0.77  0.77  0.77  1.0

Mn Mn Mn Mn V V
Mn Mn Mn Mn V V 0 1 + o o 0 4 + + o 2 3 o o o 3 5 + + o 