data_Ba2MgCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   36.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgCr
_chemical_formula_sum   'Ba2 Mg1 Cr1'
_cell_volume   152.21
_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
  Ba  Ba0  1  0.55  0.0  0.25  1.0
  Ba  Ba1  1  0.0  0.0  0.68  1.0
  Mg  Mg3  1  0.0  0.0  0.67  1.0
  Cr  Cr2  1  0.55  0.0  0.37  1.0

data_Ba2MgCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   5.1
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgCr
_chemical_formula_sum   'Ba2 Mg1 Cr1'
_cell_volume   152.21
_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
  Ba  Ba0  1  0.32  0.0  0.32  1.0
  Ba  Ba1  1  0.75  0.55  0.75  1.0
  Mg  Mg2  1  0.33  0.0  0.33  1.0
  Cr  Cr3  1  0.63  0.55  0.63  1.0

Ba Ba Mg Cr
Ba Ba Mg Cr 0 3 o o o 1 2 o o o 