data_Mg2MnCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   7.24
_cell_angle_alpha   60.15
_cell_angle_beta   60.15
_cell_angle_gamma   60.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnCr3S8
_chemical_formula_sum   'Mg2 Mn1 Cr3 S8'
_cell_volume   268.76
_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  0.65  1.0
  Mg  Mg1  1  0.0  0.0  0.05  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.91  0.95  1.0
  Cr  Cr4  1  0.81  0.05  0.95  1.0
  Cr  Cr5  1  0.19  0.05  0.95  1.0
  S  S6  1  0.0  0.0  0.19  1.0
  S  S7  1  0.0  0.3  0.22  1.0
  S  S8  1  0.99  0.85  0.22  1.0
  S  S9  1  0.01  0.85  0.22  1.0
  S  S10  1  0.01  0.15  0.48  1.0
  S  S11  1  0.99  0.15  0.48  1.0
  S  S12  1  0.0  0.0  0.52  1.0
  S  S13  1  0.0  0.7  0.48  1.0

data_Mg2MnCr3S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   7.24
_cell_angle_alpha   60.15
_cell_angle_beta   60.15
_cell_angle_gamma   60.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnCr3S8
_chemical_formula_sum   'Mg2 Mn1 Cr3 S8'
_cell_volume   268.76
_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  0.35  1.0
  Mg  Mg1  1  0.0  0.0  0.95  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.09  0.0  0.05  1.0
  Cr  Cr4  1  0.95  0.19  0.05  1.0
  Cr  Cr5  1  0.95  0.81  0.05  1.0
  S  S6  1  0.0  0.0  0.48  1.0
  S  S7  1  0.0  0.0  0.81  1.0
  S  S8  1  0.15  0.01  0.78  1.0
  S  S9  1  0.15  0.99  0.78  1.0
  S  S10  1  0.3  0.0  0.52  1.0
  S  S11  1  0.7  0.0  0.78  1.0
  S  S12  1  0.85  0.01  0.52  1.0
  S  S13  1  0.85  0.99  0.52  1.0

Mg Mg Mn Cr Cr Cr S S S S S S S S