data_CaTeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   141.66
_cell_angle_beta   141.66
_cell_angle_gamma   55.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeAs
_chemical_formula_sum   'Ca1 Te1 As1'
_cell_volume   90.13
_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  0.85  1.0
  Te  Te2  1  0.0  0.0  0.7  1.0
  As  As0  1  0.0  0.0  0.33  1.0

data_CaTeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   117.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTeAs
_chemical_formula_sum   'Ca2 Te2 As2'
_cell_volume   180.25
_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  0.15  1.0
  Te  Te1  2  0.0  0.0  0.3  1.0
  As  As2  2  0.0  0.0  0.67  1.0

Ca Te As
Ca Te As 0 1 o o o 1 2 o o o 