data_MgCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   4.58
_cell_angle_alpha   95.1
_cell_angle_beta   95.1
_cell_angle_gamma   43.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrB2
_chemical_formula_sum   'Mg1 Cr1 B2'
_cell_volume   49.83
_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  0.0  1.0
  Cr  Cr2  1  0.47  0.0  0.28  1.0
  B  B0  1  0.29  0.0  0.33  1.0
  B  B1  1  0.66  0.0  0.23  1.0

data_MgCrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.98
_cell_length_c   4.58
_cell_angle_alpha   95.1
_cell_angle_beta   90.0
_cell_angle_gamma   111.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrB2
_chemical_formula_sum   'Mg1 Cr1 B2'
_cell_volume   49.83
_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  Mg0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.53  0.72  1.0
  B  B2  1  0.0  0.34  0.77  1.0
  B  B3  1  0.0  0.71  0.67  1.0

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