data_CaCrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.36
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCu2
_chemical_formula_sum   'Ca1 Cr1 Cu2'
_cell_volume   64.61
_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
  Cr  Cr1  1  0.0  0.0  0.31  1.0
  Cu  Cu2  1  0.45  0.68  0.56  1.0
  Cu  Cu3  1  0.45  0.68  0.06  1.0

data_CaCrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.36
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCu2
_chemical_formula_sum   'Ca1 Cr1 Cu2'
_cell_volume   64.61
_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
  Cr  Cr1  1  0.0  0.0  0.31  1.0
  Cu  Cu2  1  0.45  0.68  0.06  1.0
  Cu  Cu3  1  0.45  0.68  0.56  1.0

Ca Cr Cu Cu
Ca Cr Cu Cu 0 3 - - o 0 3 o - o 0 1 o o o 1 3 - - o 1 3 o - o 1 2 - - o 1 2 o - o 2 2 + o o 