data_CrCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   22.87
_cell_angle_beta   22.87
_cell_angle_gamma   22.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Cl
_chemical_formula_sum   'Cr1 Cu2 Cl1'
_cell_volume   60.35
_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
  Cr  Cr1  1  0.0  0.0  0.23  1.0
  Cu  Cu2  1  0.0  0.0  0.86  1.0
  Cu  Cu3  1  0.0  0.0  0.61  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrCu2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   103.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCu2Cl
_chemical_formula_sum   'Cr2 Cu4 Cl2'
_cell_volume   120.69
_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
  Cr  Cr0  2  -0.0  0.0  0.77  1.0
  Cu  Cu1  2  -0.0  0.0  0.39  1.0
  Cu  Cu2  2  -0.0  0.0  0.14  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Cr Cu Cu Cl
Cr Cu Cu Cl 0 3 o o o 1 3 o o + 1 2 o o o 