data_Zr2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   127.19
_cell_angle_beta   127.19
_cell_angle_gamma   77.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrBr
_chemical_formula_sum   'Zr2 Cr1 Br1'
_cell_volume   75.81
_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
  Zr  Zr2  1  0.21  0.0  0.93  1.0
  Zr  Zr3  1  0.0  0.21  0.93  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.87  1.0

data_Zr2CrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   128.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2CrBr
_chemical_formula_sum   'Zr4 Cr2 Br2'
_cell_volume   151.63
_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'
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
  Zr  Zr0  4  0.39  0.39  0.72  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.87  1.0

Zr Zr Cr Br