data_CaNiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   142.87
_cell_angle_beta   142.87
_cell_angle_gamma   53.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiTe
_chemical_formula_sum   'Ca1 Ni1 Te1'
_cell_volume   71.05
_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
  Ni  Ni1  1  0.0  0.0  0.93  1.0
  Te  Te2  1  0.0  0.0  0.4  1.0

data_CaNiTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   116.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiTe
_chemical_formula_sum   'Ca2 Ni2 Te2'
_cell_volume   142.11
_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
  Ni  Ni1  2  0.0  0.0  0.07  1.0
  Te  Te2  2  0.0  0.0  0.6  1.0

Ca Ni Te
Ca Ni Te 0 1 o o - 0 2 o o o 