data_SrV2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   122.3
_cell_angle_beta   122.3
_cell_angle_gamma   86.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrV2Cu
_chemical_formula_sum   'Sr1 V2 Cu1'
_cell_volume   71.9
_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
  Sr  Sr1  1  0.0  0.28  0.73  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.28  0.0  0.73  1.0
  Cu  Cu0  1  0.0  0.0  0.46  1.0

data_SrV2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.73
_cell_angle_alpha   118.85
_cell_angle_beta   118.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrV2Cu
_chemical_formula_sum   'Sr1 V2 Cu1'
_cell_volume   71.9
_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
  Sr  Sr0  1  0.55  0.28  0.55  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.27  0.0  0.55  1.0
  Cu  Cu3  1  0.54  0.0  0.54  1.0

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