data_Ca3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Cr
_chemical_formula_sum   'Ca6 Cr2'
_cell_volume   267.56
_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  0.75  0.22  0.37  1.0
  Ca  Ca1  1  0.25  0.22  0.37  1.0
  Ca  Ca2  1  0.0  0.18  0.37  1.0
  Ca  Ca3  1  0.89  0.09  0.46  1.0
  Ca  Ca4  1  0.39  0.09  0.46  1.0
  Ca  Ca5  1  0.64  0.13  0.46  1.0
  Cr  Cr6  1  0.64  0.1  0.37  1.0
  Cr  Cr7  1  0.0  0.2  0.46  1.0

data_Ca3Cr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.83
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Cr
_chemical_formula_sum   'Ca6 Cr2'
_cell_volume   267.56
_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  0.04  0.07  0.94  1.0
  Ca  Ca1  2  0.04  0.32  0.98  1.0
  Ca  Ca2  2  0.04  0.57  0.94  1.0
  Cr  Cr3  2  0.04  0.68  0.05  1.0

Ca Ca Ca Ca Ca Ca Cr Cr
Ca Ca Ca Ca Ca Ca Cr Cr 0 6 o o o 0 5 o o o 1 7 o o o 1 2 o o o 1 4 o o o 2 7 o o o 2 3 - o o 3 7 + o o 4 6 o o o 4 5 o o o 5 6 o o o 