data_Ca2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Cr
_chemical_formula_sum   'Ca4 Cr2'
_cell_volume   185.01
_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  0.16  0.11  0.36  1.0
  Ca  Ca1  1  0.16  0.89  0.08  1.0
  Ca  Ca2  1  0.16  0.19  0.36  1.0
  Ca  Ca3  1  0.16  0.81  0.08  1.0
  Cr  Cr4  1  0.16  0.44  0.36  1.0
  Cr  Cr5  1  0.16  0.56  0.08  1.0

data_Ca2Cr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.32
_cell_length_b   5.44
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Cr
_chemical_formula_sum   'Ca4 Cr2'
_cell_volume   185.01
_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  0.11  0.36  0.61  1.0
  Ca  Ca1  2  0.19  0.36  0.69  1.0
  Cr  Cr2  2  0.44  0.36  0.94  1.0

Ca Ca Ca Ca Cr Cr
Ca Ca Ca Ca Cr Cr 0 2 o o o 1 3 o o o 2 4 o o o 3 5 o o o 4 5 o o o 