data_CaZr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Br
_chemical_formula_sum   'Ca1 Zr2 Br1'
_cell_volume   106.31
_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
  Zr  Zr2  1  0.44  0.75  0.68  1.0
  Zr  Zr3  1  0.44  0.25  0.68  1.0
  Br  Br0  1  0.87  0.0  0.0  1.0

data_CaZr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.75
_cell_length_c   6.21
_cell_angle_alpha   117.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Br
_chemical_formula_sum   'Ca1 Zr2 Br1'
_cell_volume   106.31
_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
  Zr  Zr1  1  0.68  0.25  0.69  1.0
  Zr  Zr2  1  0.68  0.75  0.19  1.0
  Br  Br3  1  0.0  0.0  0.87  1.0

Ca Zr Zr Br