data_MgV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.22
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV3
_chemical_formula_sum   'Mg1 V3'
_cell_volume   61.15
_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  0.7  0.11  0.58  1.0
  V  V2  1  0.95  0.11  0.74  1.0
  V  V3  1  0.83  0.0  0.66  1.0

data_MgV3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.22
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV3
_chemical_formula_sum   'Mg1 V3'
_cell_volume   61.15
_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  0.7  0.11  0.58  1.0
  V  V2  1  0.83  0.0  0.66  1.0
  V  V3  1  0.95  0.11  0.74  1.0

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