data_CaAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   147.99
_cell_angle_beta   140.23
_cell_angle_gamma   51.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsBr2
_chemical_formula_sum   'Ca1 As1 Br2'
_cell_volume   103.9
_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  Ca3  1  0.0  0.0  0.06  1.0
  As  As0  1  0.0  0.3  0.85  1.0
  Br  Br1  1  0.0  0.0  0.03  1.0
  Br  Br2  1  0.86  0.0  0.21  1.0

data_CaAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.59
_cell_length_c   6.75
_cell_angle_alpha   109.89
_cell_angle_beta   106.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsBr2
_chemical_formula_sum   'Ca1 As1 Br2'
_cell_volume   103.9
_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  0.94  0.94  0.94  1.0
  As  As1  1  0.15  0.45  0.45  1.0
  Br  Br2  1  0.65  0.79  0.65  1.0
  Br  Br3  1  0.97  0.97  0.97  1.0

Ca As Br Br