data_CaCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Cl
_chemical_formula_sum   'Ca1 Cr2 Cl1'
_cell_volume   69.88
_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  0.75  0.0  0.0  1.0
  Cr  Cr2  1  0.37  0.17  0.47  1.0
  Cr  Cr3  1  0.37  0.83  0.47  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaCr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   115.34
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Cl
_chemical_formula_sum   'Ca1 Cr2 Cl1'
_cell_volume   69.88
_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  0.75  0.0  1.0
  Cr  Cr1  1  0.47  0.37  0.17  1.0
  Cr  Cr2  1  0.47  0.37  0.83  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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