data_CaV2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92
_cell_length_b   9.92
_cell_length_c   9.92
_cell_angle_alpha   16.07
_cell_angle_beta   16.07
_cell_angle_gamma   16.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Cu
_chemical_formula_sum   'Ca1 V2 Cu1'
_cell_volume   65.31
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.0  0.06  1.0
  V  V3  1  0.0  0.0  0.32  1.0
  Cu  Cu1  1  0.0  0.0  0.69  1.0

data_CaV2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   2.77
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   99.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaV2Cu
_chemical_formula_sum   'Ca2 V4 Cu2'
_cell_volume   130.63
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  V  V1  2  -0.0  0.0  0.68  1.0
  V  V2  2  -0.0  0.0  0.94  1.0
  Cu  Cu3  2  -0.0  0.0  0.31  1.0

Ca V V Cu