data_BaMgCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgCr2
_chemical_formula_sum   'Ba1 Mg1 Cr2'
_cell_volume   80.65
_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  0.0  0.0  0.8  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.03  0.0  0.6  1.0
  Cr  Cr2  1  0.03  0.0  1.0  1.0

data_BaMgCr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaMgCr2
_chemical_formula_sum   'Ba1 Mg1 Cr2'
_cell_volume   80.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.8  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.03  0.0  0.6  1.0
  Cr  Cr3  1  0.03  0.0  1.0  1.0

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