data_V2InCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   133.08
_cell_angle_beta   133.08
_cell_angle_gamma   68.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2InCu
_chemical_formula_sum   'V2 In1 Cu1'
_cell_volume   60.53
_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
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.94  0.0  0.01  1.0
  In  In1  1  0.0  0.94  0.01  1.0
  Cu  Cu0  1  0.0  0.0  0.03  1.0

data_V2InCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   124.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2InCu
_chemical_formula_sum   'V4 In2 Cu2'
_cell_volume   121.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  V  V0  2  0.01  0.0  0.0  1.0
  V  V1  2  0.01  0.0  0.07  1.0
  In  In2  2  0.07  0.0  0.07  1.0
  Cu  Cu3  2  0.02  0.0  0.03  1.0

V V In Cu
V V In Cu 0 3 o o o 1 3 + o o 2 3 o + o 