data_CaTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   143.53
_cell_angle_beta   143.53
_cell_angle_gamma   52.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Br
_chemical_formula_sum   'Ca1 Te2 Br1'
_cell_volume   119.99
_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  0.19  0.0  0.13  1.0
  Te  Te3  1  0.0  0.19  0.13  1.0
  Br  Br0  1  0.0  0.0  0.27  1.0

data_CaTe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   116.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTe2Br
_chemical_formula_sum   'Ca2 Te4 Br2'
_cell_volume   239.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Te  Te1  4  0.09  0.09  0.05  1.0
  Br  Br2  2  0.0  0.0  0.73  1.0

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