data_YMg2Cr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   59.43
_cell_angle_beta   59.43
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Cr3S8
_chemical_formula_sum   'Y1 Mg2 Cr3 S8'
_cell_volume   285.05
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.85  1.0
  Mg  Mg2  1  0.0  0.0  0.4  1.0
  Cr  Cr3  1  0.0  0.88  0.04  1.0
  Cr  Cr4  1  0.84  0.06  0.04  1.0
  Cr  Cr5  1  0.16  0.06  0.04  1.0
  S  S6  1  0.0  0.0  0.31  1.0
  S  S7  1  0.0  0.23  0.4  1.0
  S  S8  1  0.93  0.89  0.4  1.0
  S  S9  1  0.07  0.89  0.4  1.0
  S  S10  1  0.07  0.11  0.85  1.0
  S  S11  1  0.93  0.11  0.85  1.0
  S  S12  1  0.0  0.0  0.94  1.0
  S  S13  1  0.0  0.77  0.85  1.0

data_YMg2Cr3S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   7.42
_cell_angle_alpha   60.28
_cell_angle_beta   60.28
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg2Cr3S8
_chemical_formula_sum   'Y1 Mg2 Cr3 S8'
_cell_volume   285.05
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.15  0.85  1.0
  Mg  Mg2  1  0.0  0.6  0.4  1.0
  Cr  Cr3  1  0.12  0.96  0.92  1.0
  Cr  Cr4  1  0.94  0.96  0.94  1.0
  Cr  Cr5  1  0.94  0.96  0.26  1.0
  S  S6  1  0.0  0.06  0.94  1.0
  S  S7  1  0.0  0.69  0.31  1.0
  S  S8  1  0.11  0.6  0.22  1.0
  S  S9  1  0.11  0.6  0.36  1.0
  S  S10  1  0.23  0.15  0.62  1.0
  S  S11  1  0.77  0.6  0.63  1.0
  S  S12  1  0.89  0.15  0.89  1.0
  S  S13  1  0.89  0.15  0.03  1.0

Y Mg Mg Cr Cr Cr S S S S S S S S