data_Mg2VSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   35.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VSe
_chemical_formula_sum   'Mg2 V1 Se1'
_cell_volume   75.99
_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  0.75  0.0  0.86  1.0
  Mg  Mg1  1  0.0  0.0  0.89  1.0
  V  V3  1  0.0  0.0  0.96  1.0
  Se  Se2  1  0.75  0.0  0.68  1.0

data_Mg2VSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.71
_cell_length_c   6.14
_cell_angle_alpha   107.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VSe
_chemical_formula_sum   'Mg2 V1 Se1'
_cell_volume   75.99
_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  0.89  0.89  1.0
  Mg  Mg1  1  0.25  0.86  0.86  1.0
  V  V2  1  0.0  0.96  0.96  1.0
  Se  Se3  1  0.25  0.68  0.68  1.0

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