data_Ca2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   147.09
_cell_angle_beta   147.09
_cell_angle_gamma   47.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeBr
_chemical_formula_sum   'Ca2 Te1 Br1'
_cell_volume   133.5
_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  0.18  0.52  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.18  0.0  0.52  1.0
  Br  Br0  1  0.0  0.0  0.04  1.0

data_Ca2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   7.69
_cell_angle_alpha   106.45
_cell_angle_beta   106.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeBr
_chemical_formula_sum   'Ca2 Te1 Br1'
_cell_volume   133.5
_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
  Ca  Ca1  1  0.66  0.18  0.66  1.0
  Te  Te2  1  0.48  0.0  0.66  1.0
  Br  Br3  1  0.96  0.0  0.96  1.0

Ca Ca Te Br
Ca Ca Te Br 0 2 o o o 1 3 o o o 