data_Ca2YBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   148.94
_cell_angle_beta   123.77
_cell_angle_gamma   65.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YBr
_chemical_formula_sum   'Ca2 Y1 Br1'
_cell_volume   135.44
_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  0.83  0.0  0.45  1.0
  Ca  Ca2  1  0.0  0.22  0.29  1.0
  Y  Y3  1  0.0  0.0  0.74  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ca2YBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   6.44
_cell_length_c   6.84
_cell_angle_alpha   118.11
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YBr
_chemical_formula_sum   'Ca2 Y1 Br1'
_cell_volume   135.44
_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  0.38  0.55  0.38  1.0
  Ca  Ca1  1  0.71  0.93  0.93  1.0
  Y  Y2  1  0.26  0.26  0.26  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ca Ca Y Br
Ca Ca Y Br 0 2 + o o 1 3 o o o 2 3 o o + 