data_CaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   4.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr3
_chemical_formula_sum   'Ca2 Cr6'
_cell_volume   140.25
_cell_formula_units_Z   2
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  0.65  0.01  1.0
  Ca  Ca1  1  0.16  0.83  0.03  1.0
  Cr  Cr2  1  0.0  0.33  0.03  1.0
  Cr  Cr3  1  0.01  0.81  0.03  1.0
  Cr  Cr4  1  0.99  0.81  0.03  1.0
  Cr  Cr5  1  0.16  0.15  0.01  1.0
  Cr  Cr6  1  0.15  0.66  0.01  1.0
  Cr  Cr7  1  0.18  0.66  0.01  1.0

data_CaCr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.05
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaCr3
_chemical_formula_sum   'Ca2 Cr6'
_cell_volume   140.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.08  0.59  1.0
  Cr  Cr1  2  0.01  0.91  0.57  1.0
  Cr  Cr2  2  0.01  0.92  0.09  1.0
  Cr  Cr3  2  0.01  0.93  0.57  1.0

Ca Ca Cr Cr Cr Cr Cr Cr