data_MgCr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   23.97
_cell_angle_beta   23.97
_cell_angle_gamma   23.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2B
_chemical_formula_sum   'Mg1 Cr2 B1'
_cell_volume   51.82
_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
  Mg  Mg3  1  0.0  0.0  0.33  1.0
  Cr  Cr1  1  0.0  0.0  0.85  1.0
  Cr  Cr2  1  0.0  0.0  0.82  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgCr2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.95
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   103.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCr2B
_chemical_formula_sum   'Mg2 Cr4 B2'
_cell_volume   103.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.67  1.0
  Cr  Cr1  2  0.0  0.0  0.15  1.0
  Cr  Cr2  2  0.0  0.0  0.18  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Mg Cr Cr B
Mg Cr Cr B 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 