data_Ca2VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   5.18
_cell_angle_alpha   112.92
_cell_angle_beta   112.92
_cell_angle_gamma   32.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCu
_chemical_formula_sum   'Ca2 V1 Cu1'
_cell_volume   99.1
_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  0.08  0.0  0.07  1.0
  Ca  Ca1  1  0.08  0.0  0.34  1.0
  V  V3  1  0.96  0.0  0.38  1.0
  Cu  Cu2  1  0.62  0.0  0.31  1.0

data_Ca2VCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.18
_cell_length_c   6.22
_cell_angle_alpha   112.92
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCu
_chemical_formula_sum   'Ca2 V1 Cu1'
_cell_volume   99.1
_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  0.07  0.08  1.0
  Ca  Ca1  1  0.0  0.34  0.08  1.0
  V  V2  1  0.0  0.38  0.96  1.0
  Cu  Cu3  1  0.0  0.31  0.62  1.0

Ca Ca V Cu
Ca Ca V Cu 0 1 o o o 1 2 - o o 2 3 o o o 