data_CaCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   131.7
_cell_angle_beta   131.7
_cell_angle_gamma   70.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Br
_chemical_formula_sum   'Ca1 Cr2 Br1'
_cell_volume   82.43
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.18  0.0  0.17  1.0
  Cr  Cr3  1  0.0  0.0  0.34  1.0
  Br  Br0  1  0.0  0.18  0.17  1.0

data_CaCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.32
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Br
_chemical_formula_sum   'Ca1 Cr2 Br1'
_cell_volume   82.43
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.17  0.99  0.99  1.0
  Cr  Cr2  1  0.34  0.34  0.34  1.0
  Br  Br3  1  0.99  0.17  0.99  1.0

Ca Cr Cr Br