# generated using pymatgen
data_CrSBr
_symmetry_space_group_name_H-M   Pmmn
_cell_length_a   3.54045614
_cell_length_b   4.75547185
_cell_length_c   8.39404235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   59
_chemical_formula_structural   CrSBr
_chemical_formula_sum   'Cr2 S2 Br2'
_cell_volume   141.32662567
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x+1/2, -y+1/2, -z'
  4  '-x+1/2, y+1/2, -z'
  5  '-x+1/2, -y+1/2, -z'
  6  'x+1/2, y+1/2, -z'
  7  '-x, y, z'
  8  'x, -y, z'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  Cr3+  3.0
  S2-  -2.0
  Br-  -1.0
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
  Cr3+  Cr0  2  0.00000000  0.50000000  0.12125660  1
  S2-  S1  2  0.00000000  0.00000000  0.07049857  1
  Br-  Br2  2  0.00000000  0.00000000  0.66595786  1
