data_Ca2TeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99
_cell_length_b   9.99
_cell_length_c   9.99
_cell_angle_alpha   20.01
_cell_angle_beta   20.01
_cell_angle_gamma   20.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeW
_chemical_formula_sum   'Ca2 Te1 W1'
_cell_volume   102.07
_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  0.05  1.0
  Ca  Ca1  1  0.0  0.0  0.31  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.68  1.0

data_Ca2TeW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   3.47
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TeW
_chemical_formula_sum   'Ca4 Te2 W2'
_cell_volume   204.15
_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  0.95  1.0
  Ca  Ca1  2  0.0  0.0  0.69  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0
  W  W3  2  -0.0  0.0  0.32  1.0

Ca Ca Te W
Ca Ca Te W 0 2 o o o 0 1 o o o 0 3 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 2 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 