data_Mg2VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   147.52
_cell_angle_beta   129.05
_cell_angle_gamma   61.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VCu
_chemical_formula_sum   'Mg2 V1 Cu1'
_cell_volume   67.81
_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  Mg1  1  0.53  0.0  0.6  1.0
  Mg  Mg2  1  0.0  0.36  0.1  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.7  1.0

data_Mg2VCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.71
_cell_length_c   5.48
_cell_angle_alpha   115.47
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VCu
_chemical_formula_sum   'Mg2 V1 Cu1'
_cell_volume   67.81
_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  0.9  0.26  0.26  1.0
  Mg  Mg1  1  0.93  0.4  0.93  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.3  0.3  0.3  1.0

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