data_CaTe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   36.34
_cell_angle_beta   36.34
_cell_angle_gamma   36.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Mo
_chemical_formula_sum   'Ca1 Te2 Mo1'
_cell_volume   103.96
_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  Te2  1  0.0  0.0  0.82  1.0
  Te  Te3  1  0.0  0.0  0.54  1.0
  Mo  Mo1  1  0.0  0.0  0.68  1.0

data_CaTe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.47
_cell_length_b   4.31
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   111.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTe2Mo
_chemical_formula_sum   'Ca2 Te4 Mo2'
_cell_volume   207.91
_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  2  0.0  0.0  0.18  1.0
  Te  Te2  2  0.0  0.0  0.46  1.0
  Mo  Mo3  2  0.0  0.0  0.32  1.0

Ca Te Te Mo
Ca Te Te Mo 0 1 o o - 1 3 o o o 2 3 o o o 