data_CaY2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   150.54
_cell_angle_beta   130.49
_cell_angle_gamma   58.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Br
_chemical_formula_sum   'Ca1 Y2 Br1'
_cell_volume   125.16
_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
  Y  Y2  1  0.77  0.0  0.48  1.0
  Y  Y3  1  0.0  0.91  0.59  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0

data_CaY2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.83
_cell_length_c   6.96
_cell_angle_alpha   114.75
_cell_angle_beta   104.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Br
_chemical_formula_sum   'Ca1 Y2 Br1'
_cell_volume   125.16
_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
  Y  Y1  1  0.0  0.48  0.71  1.0
  Y  Y2  1  0.09  0.67  0.67  1.0
  Br  Br3  1  0.0  0.07  0.07  1.0

Ca Y Y Br