data_BaV2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.97
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   99.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Cu
_chemical_formula_sum   'Ba1 V2 Cu1'
_cell_volume   84.67
_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
  Ba  Ba0  1  0.15  0.99  0.54  1.0
  V  V2  1  0.75  0.99  0.19  1.0
  V  V3  1  0.18  0.0  0.93  1.0
  Cu  Cu1  1  0.71  0.0  0.83  1.0

data_BaV2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.97
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   99.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2Cu
_chemical_formula_sum   'Ba1 V2 Cu1'
_cell_volume   84.67
_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
  Ba  Ba0  1  0.15  0.99  0.54  1.0
  V  V1  1  0.18  0.0  0.93  1.0
  V  V2  1  0.75  0.99  0.19  1.0
  Cu  Cu3  1  0.71  0.0  0.83  1.0

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