data_ZrCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   147.09
_cell_angle_beta   127.63
_cell_angle_gamma   63.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Br
_chemical_formula_sum   'Zr1 Cr2 Br1'
_cell_volume   73.84
_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  Zr3  1  0.0  0.0  0.75  1.0
  Cr  Cr1  1  0.0  0.46  0.44  1.0
  Cr  Cr2  1  0.58  0.0  0.31  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.92
_cell_length_c   5.58
_cell_angle_alpha   116.19
_cell_angle_beta   106.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Br
_chemical_formula_sum   'Zr1 Cr2 Br1'
_cell_volume   73.84
_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  Zr0  1  0.25  0.25  0.25  1.0
  Cr  Cr1  1  0.27  0.69  0.27  1.0
  Cr  Cr2  1  0.56  0.02  0.02  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Cr Cr Br