data_MgBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   16.99
_cell_angle_beta   16.99
_cell_angle_gamma   16.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeCr2
_chemical_formula_sum   'Mg1 Be1 Cr2'
_cell_volume   50.42
_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  0.98  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.7  1.0
  Cr  Cr2  1  0.0  0.0  0.26  1.0

data_MgBeCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   2.59
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   99.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBeCr2
_chemical_formula_sum   'Mg2 Be2 Cr4'
_cell_volume   100.84
_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  0.02  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Cr  Cr2  2  0.0  0.0  0.3  1.0
  Cr  Cr3  2  0.0  0.0  0.74  1.0

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