data_CaTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   146.63
_cell_angle_beta   141.29
_cell_angle_gamma   52.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Br
_chemical_formula_sum   'Ca1 Te2 Br1'
_cell_volume   120.39
_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
  Te  Te2  1  0.03  0.0  0.01  1.0
  Te  Te3  1  0.0  0.34  0.33  1.0
  Br  Br0  1  0.0  0.0  0.35  1.0

data_CaTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.68
_cell_length_c   7.06
_cell_angle_alpha   109.35
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Br
_chemical_formula_sum   'Ca1 Te2 Br1'
_cell_volume   120.39
_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
  Te  Te1  1  0.01  0.99  0.01  1.0
  Te  Te2  1  0.67  0.01  0.01  1.0
  Br  Br3  1  0.65  0.65  0.65  1.0

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