data_CaAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   153.97
_cell_angle_beta   153.97
_cell_angle_gamma   37.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsBr
_chemical_formula_sum   'Ca1 As1 Br1'
_cell_volume   85.89
_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  0.67  1.0
  As  As0  1  0.0  0.0  0.05  1.0
  Br  Br1  1  0.0  0.0  0.27  1.0

data_CaAsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   108.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAsBr
_chemical_formula_sum   'Ca2 As2 Br2'
_cell_volume   171.77
_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
  Ca  Ca0  2  0.17  0.5  0.67  1.0
  As  As1  2  0.05  0.0  0.05  1.0
  Br  Br2  2  0.27  0.0  0.27  1.0

Ca As Br