data_Ca2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2WBr
_chemical_formula_sum   'Ca2 W1 Br1'
_cell_volume   98.98
_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  0.92  0.04  0.58  1.0
  Ca  Ca2  1  0.92  0.96  0.58  1.0
  W  W3  1  0.84  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ca2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   93.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2WBr
_chemical_formula_sum   'Ca2 W1 Br1'
_cell_volume   98.98
_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  0.58  0.92  0.04  1.0
  Ca  Ca1  1  0.58  0.92  0.96  1.0
  W  W2  1  0.0  0.84  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ca Ca W Br
Ca Ca W Br 0 1 o - o 2 3 + o o 