data_Cr3B4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   90.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3B4Mo3
_chemical_formula_sum   'Cr3 B4 Mo3'
_cell_volume   104.35
_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
  Cr  Cr0  1  0.5  0.0  0.72  1.0
  Cr  Cr1  1  0.5  0.23  0.17  1.0
  Cr  Cr2  1  0.5  0.77  0.17  1.0
  B  B3  1  0.0  0.0  0.93  1.0
  B  B4  1  0.0  0.0  0.44  1.0
  B  B5  1  0.0  0.96  0.12  1.0
  B  B6  1  0.0  0.04  0.12  1.0
  Mo  Mo7  1  0.0  0.04  0.09  1.0
  Mo  Mo8  1  0.0  0.96  0.09  1.0
  Mo  Mo9  1  0.5  0.0  0.61  1.0

data_Cr3B4Mo3
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.01
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Cr3B4Mo3
_chemical_formula_sum   'Cr3 B4 Mo3'
_cell_volume   104.35
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Cr  Cr0  2  0.5  0.23  0.17  1.0
  Cr  Cr1  1  0.5  0.0  0.72  1.0
  B  B2  2  0.0  0.04  0.12  1.0
  B  B3  1  0.0  0.0  0.44  1.0
  B  B4  1  0.0  0.0  0.93  1.0
  Mo  Mo5  2  0.0  0.04  0.09  1.0
  Mo  Mo6  1  0.5  0.0  0.61  1.0

Cr Cr Cr B B B B Mo Mo Mo
Cr Cr Cr B B B B Mo Mo Mo 0 9 o o o 0 4 + o o 0 4 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + o o 1 8 o - o 1 8 + - o 1 5 o - o 1 5 + - o 2 7 o + o 2 7 + + o 2 6 o + o 2 6 + + o 2 8 o o o 2 8 + o o 2 5 o o o 2 5 + o o 3 8 o - + 3 7 o o + 4 9 - o o 4 9 o o o 4 8 o - o 4 5 o - o 4 7 o o o 4 6 o o o 5 8 o o o 6 7 o o o 