data_CaCrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.54
_cell_length_c   6.43
_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   64.71
_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  0.18  1.0
  Cr  Cr1  1  0.42  0.77  0.25  1.0
  Cu  Cu2  1  0.0  0.0  0.41  1.0
  Cu  Cu3  1  0.42  0.77  0.24  1.0

data_CaCrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.54
_cell_length_c   6.43
_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   64.71
_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  0.18  1.0
  Cr  Cr1  1  0.42  0.77  0.25  1.0
  Cu  Cu2  1  0.0  0.0  0.41  1.0
  Cu  Cu3  1  0.42  0.77  0.24  1.0

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