data_Mn2VRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   2.57
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VRu
_chemical_formula_sum   'Mn2 V1 Ru1'
_cell_volume   49.24
_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
  Mn  Mn0  1  0.46  0.0  0.95  1.0
  Mn  Mn1  1  0.0  0.0  0.13  1.0
  V  V3  1  0.0  0.0  0.9  1.0
  Ru  Ru2  1  0.46  0.0  0.0  1.0

data_Mn2VRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   2.57
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VRu
_chemical_formula_sum   'Mn2 V1 Ru1'
_cell_volume   49.24
_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
  Mn  Mn0  1  0.0  0.0  0.13  1.0
  Mn  Mn1  1  0.46  0.0  0.95  1.0
  V  V2  1  0.0  0.0  0.9  1.0
  Ru  Ru3  1  0.46  0.0  0.0  1.0

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