data_MgV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV3
_chemical_formula_sum   'Mg1 V3'
_cell_volume   60.02
_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  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.77  1.0
  V  V2  1  0.35  0.78  0.48  1.0
  V  V3  1  0.35  0.78  0.06  1.0

data_MgV3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV3
_chemical_formula_sum   'Mg1 V3'
_cell_volume   60.02
_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  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.77  1.0
  V  V2  1  0.35  0.78  0.06  1.0
  V  V3  1  0.35  0.78  0.48  1.0

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