data_CaZrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrBr2
_chemical_formula_sum   'Ca1 Zr1 Br2'
_cell_volume   108.97
_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  Ca2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.77  1.0
  Br  Br0  1  0.72  0.0  0.01  1.0
  Br  Br1  1  0.72  0.0  0.54  1.0

data_CaZrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.74
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrBr2
_chemical_formula_sum   'Ca1 Zr1 Br2'
_cell_volume   108.97
_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  0.0  0.0  0.77  1.0
  Br  Br2  1  0.0  0.72  0.01  1.0
  Br  Br3  1  0.0  0.72  0.54  1.0

Ca Zr Br Br