data_Ca4Cr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Cr3
_chemical_formula_sum   'Ca4 Cr3'
_cell_volume   163.37
_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  0.0  0.82  1.0
  Ca  Ca1  1  0.0  0.0  0.79  1.0
  Ca  Ca2  1  0.0  0.09  0.0  1.0
  Ca  Ca3  1  0.67  0.54  0.0  1.0
  Cr  Cr4  1  0.34  0.31  0.3  1.0
  Cr  Cr5  1  0.67  0.0  0.3  1.0
  Cr  Cr6  1  0.66  0.31  0.3  1.0

data_Ca4Cr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Cr3
_chemical_formula_sum   'Ca4 Cr3'
_cell_volume   163.37
_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  0.09  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.79  1.0
  Ca  Ca2  1  0.0  0.0  0.82  1.0
  Ca  Ca3  1  0.67  0.54  0.0  1.0
  Cr  Cr4  1  0.34  0.31  0.3  1.0
  Cr  Cr5  1  0.66  0.31  0.3  1.0
  Cr  Cr6  1  0.67  0.0  0.3  1.0

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