data_Li2MgCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   4.23
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgCr
_chemical_formula_sum   'Li2 Mg1 Cr1'
_cell_volume   75.09
_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
  Li  Li1  1  0.0  0.0  0.93  1.0
  Li  Li2  1  0.49  0.12  0.47  1.0
  Mg  Mg3  1  0.0  0.0  0.03  1.0
  Cr  Cr0  1  0.49  0.12  0.46  1.0

data_Li2MgCr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.23
_cell_length_b   2.98
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2MgCr
_chemical_formula_sum   'Li2 Mg1 Cr1'
_cell_volume   75.09
_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
  Li  Li0  1  0.0  0.0  0.93  1.0
  Li  Li1  1  0.12  0.5  0.47  1.0
  Mg  Mg2  1  0.0  0.0  0.03  1.0
  Cr  Cr3  1  0.12  0.5  0.46  1.0

Li Li Mg Cr
Li Li Mg Cr 0 2 o o + 1 3 o o o 